Gaussian 16 GINC-DEPAZ17 APULGAR Optimization imazosulfuron CONF187 gas EM64L-G16RevC.01 20-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 106 106 688 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C14H13ClN6O5S)] C1[X(C14H13ClN6O5S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 399.70499999999976 0 1 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;8;9;10;11;12;13;3;4;5;6;7;2;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0557,1.0087,-2.7933;1.4645,1.5864,.5982;2.1592,1.7029,1.8565;1.0643,2.751,-.1527;.9181,-1.1112,1.7275;-5.7187,-1.8537,.5408;-3.7748,2.1025,-.922;3.4129,-.3012,-.0511;3.0893,-.5869,-2.2518;.0232,.7698,.8166;-1.3041,-1.0662,1.3271;-3.5091,-1.4592,.9414;-2.5316,.5585,.207;2.3799,.5336,-.4301;3.8132,-.9529,-1.2012;2.226,.2995,-1.7854;3.9947,-.5436,1.1562;4.8701,-1.8733,-1.1354;5.0164,-1.4358,1.2236;5.4665,-2.1091,.068;-.0386,-.499,1.3203;-2.4958,-.6236,.8;-4.6667,-1.0632,.4327;-3.6971,.9388,-.3066;-4.8343,.1527,-.2211;-5.5615,-3.1062,1.189;-2.6027,2.8996,-1.0354;3.6063,-.012,2.007;5.1733,-2.3679,-2.0463;-.8267,1.1664,.4011;5.4733,-1.623,2.1836;6.2817,-2.8151,.1423;-1.3373,-1.9917,1.7273;-5.7813,.4597,-.6372;-6.5408,-3.576,1.1593;-5.2454,-2.9889,2.2257;-4.8385,-3.7396,.6744;-2.2227,3.207,-.0603;-2.9021,3.7827,-1.5925;-1.8086,2.3861,-1.5793; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3288551/Gau-8355.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3288551/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sulfon #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization imazosulfuron CONF187 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 32 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 2 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 17 17 18 18 19 19 20 23 24 25 26 26 26 27 27 27 16 3 4 10 14 21 23 26 24 27 14 15 17 15 16 21 30 21 22 33 22 23 22 24 16 18 19 28 20 29 20 31 32 25 25 34 35 36 37 38 39 40 1.6995 1.442 1.4424 1.6708 1.7331 1.2066 1.3204 1.419 1.3186 1.422 1.3811 1.3812 1.362 1.3273 1.3224 1.3666 1.0258 1.3868 1.3762 1.0089 1.3209 1.325 1.323 1.3292 1.384 1.403 1.358 1.0758 1.3636 1.0799 1.4111 1.0796 1.081 1.3907 1.3851 1.079 1.0866 1.0902 1.0903 1.0908 1.0862 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 3 3 3 4 4 10 23 24 14 14 15 15 2 2 21 21 21 22 22 22 2 2 8 8 8 9 1 1 9 8 8 19 15 15 20 17 17 20 18 18 19 5 5 10 11 11 12 6 6 12 7 7 13 23 23 24 6 6 6 35 35 36 7 7 7 38 38 39 2 2 2 2 2 2 6 7 8 8 8 9 10 10 10 11 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 4 10 14 10 14 14 26 27 15 17 17 16 21 30 30 22 33 33 23 24 8 16 16 9 18 18 9 14 14 19 28 28 20 29 29 20 31 31 19 32 32 10 11 11 12 13 13 12 25 25 13 25 25 24 34 34 35 36 37 36 37 37 38 39 40 39 40 40 121.5151 109.9386 108.2021 102.9026 109.1539 103.6671 118.5282 118.903 105.8748 132.0929 122.0251 105.1739 122.7498 118.2185 118.0819 131.0574 114.029 114.7343 116.1053 116.9115 126.8277 128.6837 104.4573 111.7705 119.2649 128.9643 121.3416 125.9296 112.7141 118.8383 117.3101 123.8509 118.9601 118.1876 122.852 120.8488 118.4575 120.6927 120.0492 120.2174 119.7327 124.0262 120.9574 115.0144 114.826 118.8455 126.3274 119.0586 117.7703 123.1706 118.9823 118.7645 122.253 115.2289 122.4012 122.3691 105.6211 111.8112 111.7558 109.506 109.4833 108.6065 111.952 105.6317 112.0798 108.9911 108.9469 109.1295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3 3 4 4 14 14 3 3 4 4 10 10 26 26 23 23 23 27 27 24 24 24 15 15 17 17 14 14 17 17 14 14 15 15 16 16 15 15 2 2 30 30 22 22 33 33 21 21 33 33 23 23 22 22 24 24 22 22 2 2 8 8 8 8 9 9 8 8 28 28 15 15 29 29 17 17 31 31 6 6 12 12 7 7 13 13 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 10 10 10 10 10 10 14 14 14 14 14 14 23 23 26 26 26 24 24 27 27 27 14 14 14 14 15 15 15 15 17 17 17 17 15 15 16 16 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 22 22 24 24 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 21 30 21 30 21 30 8 16 8 16 8 16 12 25 35 36 37 13 25 38 39 40 2 16 2 16 9 18 9 18 19 28 19 28 8 18 1 14 5 11 5 11 5 10 5 10 12 13 12 13 11 13 6 25 11 12 7 25 1 9 1 9 20 29 20 29 20 31 20 31 19 32 19 32 18 32 18 32 24 34 24 34 23 34 23 34 -58.828 132.548 170.3617 1.7376 56.651 -111.973 13.9065 -168.4506 148.0706 -34.2865 -102.7984 74.8444 -0.6084 179.1618 -179.9344 61.0306 -60.9569 1.104 -178.7232 -62.9133 178.5898 59.8572 179.0286 0.9286 0.0159 -178.0841 -0.6893 179.481 178.4467 -1.3831 -179.8618 0.4297 1.2582 -178.4502 0.1198 179.9289 -178.166 0.5176 4.7686 -174.7183 173.4073 -6.0795 -172.5498 6.9543 2.2453 -178.2507 177.0268 -2.6013 2.2609 -177.3672 -179.4429 0.1528 179.9795 0.2224 178.9862 -0.5948 -179.1472 0.6737 -0.3723 -178.9838 177.6794 -0.9321 0.612 -179.591 -179.1847 0.6123 -0.3825 179.9768 179.3055 -0.3351 0.2214 179.9174 -179.5655 0.1304 -0.3472 179.9554 179.2855 -0.412 -179.888 -0.2169 -0.128 179.5431 179.48 -0.1913 -0.3413 179.9875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 715 A 688 A 1107 715 2951.9275722538 40 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.07D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 16 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00528 0.01284 0.01385 0.01441 0.01565 0.01812 0.01882 0.01975 0.02094 0.02126 0.02172 0.02214 0.02225 0.02247 0.02287 0.02290 0.02363 0.02384 0.02422 0.02432 0.02461 0.02481 0.02567 0.02581 0.02710 0.02737 0.02749 0.03002 0.03942 0.05467 0.10154 0.10224 0.10451 0.10763 0.10775 0.11182 0.13511 0.14106 0.15185 0.15621 0.15907 0.15999 0.15999 0.16000 0.16001 0.16003 0.16013 0.16018 0.16023 0.16111 0.18994 0.21754 0.22000 0.22611 0.23070 0.23500 0.24087 0.24283 0.24660 0.24943 0.24967 0.24997 0.25000 0.25020 0.25058 0.25183 0.25403 0.25684 0.27754 0.28789 0.31358 0.34674 0.34766 0.34786 0.34920 0.35131 0.35261 0.35321 0.35881 0.36009 0.36050 0.36130 0.36524 0.36817 0.39596 0.40995 0.42364 0.42524 0.43527 0.43702 0.44622 0.45675 0.46149 0.46744 0.47606 0.48569 0.49317 0.49647 0.51246 0.52610 0.53823 0.56235 0.57885 0.58339 0.60272 0.61164 0.61301 0.62169 0.63395 0.91830 0.98022 0.99466 1.02373 -5.25034328e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3.26378 2.74707 2.74972 3.20768 3.31028 2.29495 2.52682 2.71937 2.52006 2.72889 2.63553 2.64336 2.59240 2.53548 2.51835 2.61175 1.94716 2.64243 2.62899 1.91037 2.51728 2.52635 2.51942 2.53199 2.63619 2.65705 2.58175 2.03605 2.59510 2.04361 2.67635 2.04394 2.04663 2.63688 2.62712 2.03861 2.05590 2.06232 2.06236 2.06251 2.05475 2.06154 2.11934 1.91292 1.88340 1.78931 1.91715 1.81805 2.06509 2.06694 1.84540 2.30774 2.12980 1.83866 2.13385 2.00915 2.01975 2.28477 1.97904 2.00520 2.01677 2.03603 2.19241 2.25963 1.82614 1.94646 2.07828 2.25841 2.11497 2.20020 1.96762 2.07098 2.03102 2.18114 2.07718 2.05987 2.14610 2.11062 2.06662 2.10592 2.09907 2.09604 2.08805 2.17171 2.11049 2.00098 2.00496 2.06753 2.21065 2.08016 2.04931 2.15371 2.07730 2.07235 2.13353 2.01547 2.13311 2.13460 1.83081 1.93331 1.93289 1.92916 1.92903 1.90788 1.93313 1.83034 1.94132 1.92145 1.91166 1.92483 -1.20539 2.46631 2.80454 0.19306 0.80613 -1.80535 0.24253 -3.02329 2.58768 -0.67814 -1.78968 1.22768 -0.00300 3.13458 3.14119 1.05936 -1.06054 0.00787 -3.13198 -1.09540 3.11549 1.03494 3.07042 0.02785 -0.04685 -3.08942 -0.01983 3.12926 3.10052 -0.03357 3.14040 0.00927 0.02641 -3.10471 0.00235 3.13546 -3.09618 0.01677 0.31722 -2.82666 2.92574 -0.21814 -2.89268 0.25112 0.05641 -3.08299 3.01873 -0.11317 0.07194 -3.05995 -3.12294 0.00802 -3.13883 0.00703 3.10905 -0.02157 -3.11930 0.02047 0.04520 -3.06608 3.08250 -0.02879 0.01793 -3.13126 -3.11463 0.01937 -0.00417 -3.13873 3.12597 -0.00859 0.00327 3.13746 -3.13033 0.00386 -0.01053 3.13843 3.12387 -0.01035 3.13870 -0.00679 -0.00708 3.13061 3.13238 -0.00531 -0.00741 3.13809 -0.00001 -0.00003 -0.00001 0.00001 -0.00003 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00004 -0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 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0.00001 0.00001 0.00003 0.00005 0.00003 0.00010 0.00002 0.00001 0.00003 0.00001 0.00002 0.00004 0.00003 0.00004 0.00003 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00002 0.00002 0.00000 0.00002 0.00003 0.00002 -0.00003 0.00000 -0.00005 0.00002 0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00008 -0.00004 -0.00004 0.00000 0.00000 -0.00005 -0.00004 0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00003 0.00005 0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00003 0.00000 -0.00005 0.00005 -0.00003 0.00000 0.00003 -0.00004 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00004 0.00004 0.00003 -0.00002 -0.00002 -0.00006 0.00004 0.00003 0.00004 -0.00001 -0.00007 -0.00003 0.00012 0.00000 0.00007 -0.00005 0.00011 -0.00001 0.00019 -0.00008 0.00016 -0.00010 0.00016 -0.00011 -0.00002 -0.00000 -0.00003 -0.00004 -0.00002 0.00013 0.00013 -0.00002 -0.00005 -0.00005 -0.00027 -0.00005 -0.00019 0.00003 0.00006 0.00001 -0.00001 -0.00007 -0.00005 0.00004 0.00005 0.00014 -0.00004 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00014 0.00016 0.00016 0.00014 -0.00008 -0.00010 -0.00017 -0.00021 0.00006 0.00003 -0.00004 -0.00001 -0.00001 -0.00002 0.00007 0.00003 -0.00003 -0.00003 0.00027 0.00026 0.00005 0.00003 0.00005 0.00004 -0.00002 -0.00002 -0.00000 0.00001 -0.00011 -0.00010 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00002 0.00006 -0.00012 0.00004 -0.00003 -0.00002 -0.00004 0.00001 0.00004 -0.00001 -0.00004 0.00006 -0.00003 -0.00001 0.00002 0.00004 -0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00012 -0.00002 0.00004 0.00001 0.00003 0.00000 -0.00001 -0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00006 0.00003 0.00001 -0.00004 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00002 -0.00004 0.00000 0.00000 -0.00001 0.00003 -0.00004 0.00001 0.00001 0.00003 -0.00004 0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00000 -0.00002 0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00003 0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00018 0.00000 -0.00020 0.00002 -0.00018 0.00036 -0.00014 0.00037 -0.00013 0.00036 -0.00014 0.00003 0.00002 -0.00004 -0.00004 -0.00003 0.00011 0.00016 -0.00015 -0.00017 -0.00018 -0.00035 0.00004 -0.00049 -0.00009 -0.00001 -0.00005 0.00011 0.00007 0.00008 0.00016 -0.00007 0.00000 -0.00003 0.00001 0.00000 0.00006 -0.00006 -0.00006 0.00014 0.00015 0.00029 0.00028 0.00010 0.00009 -0.00016 -0.00022 0.00004 -0.00002 -0.00006 0.00000 0.00002 0.00003 0.00004 -0.00003 0.00006 0.00002 0.00041 0.00035 -0.00000 -0.00007 -0.00003 -0.00001 -0.00008 -0.00006 0.00004 0.00002 -0.00005 -0.00007 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00002 0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00003 -0.00003 0.00001 0.00002 3.26375 2.74704 2.74970 3.20774 3.31015 2.29499 2.52679 2.71936 2.52002 2.72889 2.63557 2.64335 2.59236 2.53554 2.51832 2.61174 1.94718 2.64247 2.62899 1.91037 2.51729 2.52636 2.51944 2.53201 2.63630 2.65703 2.58179 2.03605 2.59513 2.04361 2.67634 2.04394 2.04663 2.63690 2.62714 2.03861 2.05590 2.06233 2.06237 2.06252 2.05475 2.06155 2.11936 1.91292 1.88341 1.78931 1.91714 1.81804 2.06511 2.06693 1.84543 2.30771 2.12981 1.83866 2.13391 2.00918 2.01976 2.28473 1.97904 2.00522 2.01677 2.03602 2.19243 2.25961 1.82610 1.94646 2.07829 2.25841 2.11500 2.20015 1.96763 2.07099 2.03104 2.18110 2.07718 2.05987 2.14611 2.11060 2.06661 2.10596 2.09907 2.09603 2.08807 2.17173 2.11047 2.00098 2.00497 2.06750 2.21066 2.08015 2.04932 2.15371 2.07728 2.07237 2.13353 2.01547 2.13312 2.13459 1.83082 1.93331 1.93289 1.92917 1.92903 1.90787 1.93311 1.83034 1.94131 1.92147 1.91165 1.92484 -1.20537 2.46613 2.80455 0.19287 0.80615 -1.80553 0.24289 -3.02343 2.58805 -0.67827 -1.78932 1.22754 -0.00297 3.13460 3.14115 1.05932 -1.06057 0.00798 -3.13182 -1.09555 3.11532 1.03476 3.07007 0.02790 -0.04735 -3.08952 -0.01984 3.12921 3.10063 -0.03350 3.14048 0.00944 0.02633 -3.10471 0.00232 3.13547 -3.09618 0.01684 0.31716 -2.82671 2.92588 -0.21799 -2.89239 0.25140 0.05650 -3.08290 3.01857 -0.11338 0.07198 -3.05997 -3.12300 0.00802 -3.13881 0.00706 3.10909 -0.02160 -3.11924 0.02049 0.04562 -3.06574 3.08250 -0.02885 0.01791 -3.13127 -3.11470 0.01930 -0.00413 -3.13871 3.12592 -0.00866 0.00326 3.13744 -3.13035 0.00383 -0.01053 3.13844 3.12389 -0.01032 3.13868 -0.00682 -0.00712 3.13056 3.13234 -0.00534 -0.00740 3.13811 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.001506 0.000327 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.412625e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 2 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 17 17 18 18 19 19 20 23 24 25 26 26 26 27 27 27 16 3 4 10 14 21 23 26 24 27 14 15 17 15 16 21 30 21 22 33 22 23 22 24 16 18 19 28 20 29 20 31 32 25 25 34 35 36 37 38 39 40 1.7271 1.4537 1.4551 1.6974 1.7517 1.2144 1.3371 1.439 1.3336 1.4441 1.3947 1.3988 1.3718 1.3417 1.3327 1.3821 1.0304 1.3983 1.3912 1.0109 1.3321 1.3369 1.3332 1.3399 1.395 1.4061 1.3662 1.0774 1.3733 1.0814 1.4163 1.0816 1.083 1.3954 1.3902 1.0788 1.0879 1.0913 1.0914 1.0914 1.0873 1.0909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 3 3 3 4 4 10 23 24 14 14 15 15 2 2 21 21 21 22 22 22 2 2 8 8 8 9 1 1 9 8 8 19 15 15 20 17 17 20 18 18 19 5 5 10 11 11 12 6 6 12 7 7 13 23 23 24 6 6 6 35 35 36 7 7 7 38 38 39 2 2 2 2 2 2 6 7 8 8 8 9 10 10 10 11 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 4 10 14 10 14 14 26 27 15 17 17 16 21 30 30 22 33 33 23 24 8 16 16 9 18 18 9 14 14 19 28 28 20 29 29 20 31 31 19 32 32 10 11 11 12 13 13 12 25 25 13 25 25 24 34 34 35 36 37 36 37 37 38 39 40 39 40 40 121.4294 109.6023 107.9112 102.5201 109.8448 104.1666 118.321 118.4268 105.7338 132.2235 122.0284 105.3476 122.2607 115.1159 115.7234 130.9075 113.3907 114.8898 115.5525 116.6557 125.6157 129.4675 104.6303 111.5238 119.0769 129.3976 121.1787 126.062 112.7364 118.6585 116.3686 124.9699 119.0138 118.0221 122.9626 120.9295 118.4086 120.6606 120.268 120.0944 119.6362 124.43 120.9223 114.6475 114.8755 118.4608 126.661 119.1842 117.4169 123.3985 119.0205 118.737 122.2424 115.4776 122.2183 122.3037 104.898 110.7704 110.7467 110.533 110.5254 109.3136 110.76 104.8709 111.2295 110.0907 109.5301 110.2845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3 3 4 4 14 14 3 3 4 4 10 10 26 26 23 23 23 27 27 24 24 24 15 15 17 17 14 14 17 17 14 14 15 15 16 16 15 15 2 2 30 30 22 22 33 33 21 21 33 33 23 23 22 22 24 24 22 22 2 2 8 8 8 8 9 9 8 8 28 28 15 15 29 29 17 17 31 31 6 6 12 12 7 7 13 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 10 10 10 10 10 10 14 14 14 14 14 14 23 23 26 26 26 24 24 27 27 27 14 14 14 14 15 15 15 15 17 17 17 17 15 15 16 16 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 22 22 24 24 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 21 30 21 30 21 30 8 16 8 16 8 16 12 25 35 36 37 13 25 38 39 40 2 16 2 16 9 18 9 18 19 28 19 28 8 18 1 14 5 11 5 11 5 10 5 10 12 13 12 13 11 13 6 25 11 12 7 25 1 9 1 9 20 29 20 29 20 31 20 31 19 32 19 32 18 32 18 32 24 34 24 34 23 34 23 -69.0638 141.3093 160.6885 11.0615 46.1879 -103.439 13.8961 -173.2217 148.2631 -38.8547 -102.5412 70.341 -0.1722 179.5981 179.9771 60.6971 -60.7642 0.4508 -179.449 -62.7617 178.5043 59.2976 175.9223 1.596 -2.6846 -177.011 -1.1364 179.2935 177.6468 -1.9233 179.9314 0.5314 1.5131 -177.8869 0.1347 179.6485 -177.3982 0.9611 18.1755 -161.9555 167.6326 -12.4984 -165.7381 14.3878 3.2319 -176.6422 172.9603 -6.484 4.1221 -175.3221 -178.9314 0.4595 -179.8418 0.4025 178.1353 -1.2361 -178.723 1.1731 2.5899 -175.6736 176.6142 -1.6493 1.0275 -179.4078 -178.4549 1.1097 -0.2391 -179.836 179.1049 -0.492 0.1874 179.7631 -179.3546 0.2211 -0.6035 179.8189 178.9844 -0.5932 179.8345 -0.3891 -0.4058 179.3706 179.472 -0.3042 -0.4244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0477876245 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.70499999999976 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AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;8;9;10;11;12;13;3;4;5;6;7;2;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7131,1.583,2.208;-1.4836,1.3226,-1.2229;-2.2871,1.0745,-2.4086;-1.043,2.6643,-.872;-.9077,-1.6442,-1.4398;5.6166,-1.8067,.5884;3.6074,2.4057,.2971;-3.3438,-.3314,.0666;-2.7837,-.106,2.2505;-.0187,.473,-1.3397;1.3107,-1.4207,-.9876;3.4615,-1.6259,-.2127;2.4572,.5274,-.3782;-2.2977,.5878,.143;-3.6112,-.7123,1.3857;-1.9914,.6608,1.502;-4.0319,-.8587,-.9966;-4.6432,-1.6341,1.6349;-5.0282,-1.7604,-.7501;-5.3455,-2.1507,.5739;.0418,-.906,-1.2711;2.4595,-.7995,-.5083;4.5646,-1.0451,.2703;3.5682,1.0842,.1227;4.6837,.3308,.47;5.5118,-3.2293,.3985;2.4406,3.1805,-.0546;-3.7276,-.5269,-1.9755;-4.8418,-1.9092,2.6618;.8077,.9752,-.9839;-5.5663,-2.1756,-1.5915;-6.1414,-2.8649,.7455;1.3448,-2.431,-.995;5.5798,.7784,.8704;6.4725,-3.626,.72;5.3314,-3.4674,-.6512;4.7046,-3.642,1.0061;2.2294,3.0989,-1.1223;2.7001,4.2058,.1976;1.5673,2.8602,.5154; 0.2959985 0.1036363 0.0948996 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 697 697 697 697 697 MxSgAt= 40 MxSgA2= 40. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.26D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 699 699 699 699 699 MxSgAt= 40 MxSgA2= 40. 1 8.99390680e-01 -1.49145432e+00 3.70232712e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 16 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010279914 0.005313357 -0.010119195 0.003717003 -0.003137247 -0.002666481 0.007077804 0.001395347 0.012975948 -0.005223440 0.012945028 -0.006175533 0.012751570 -0.009172979 0.005241127 -0.013037523 -0.001142478 -0.002885990 -0.008343463 0.007863367 -0.006157818 0.000023513 0.001917419 0.008527329 0.000414450 -0.004245358 -0.013681344 -0.005756727 0.004840533 0.000919475 0.001091109 -0.005043850 0.003227313 0.000928325 -0.010922971 0.005690408 0.008757371 0.006995230 -0.000999747 -0.001672857 0.004419839 0.001194470 0.010266812 -0.009540977 -0.002302804 -0.002772311 0.002397212 -0.000944912 -0.000013195 0.002447922 0.009223216 0.000076393 -0.001380025 -0.005682510 0.004040995 -0.002871253 0.003439201 0.004477146 -0.003234016 0.003156864 -0.004871257 0.001009431 -0.001145234 -0.000142838 0.000250771 0.000099725 0.001782695 0.007439514 -0.003314213 -0.004793504 -0.005798023 0.001569499 -0.004760748 0.001431128 -0.001892211 -0.001115785 -0.011682050 0.005427956 0.009477941 0.008488211 -0.002139244 -0.002064029 0.001343248 -0.000296278 -0.000062104 -0.000248926 -0.001183338 -0.001323743 0.000236484 -0.001086239 0.000589470 -0.000299837 0.001309035 0.001172675 -0.000984273 0.000191867 0.000977678 -0.001462464 0.000763247 0.000094421 -0.000079810 0.000060208 -0.001768782 0.000263479 -0.000579871 0.000771648 0.001768354 0.000975039 0.001436624 0.000576355 -0.001494735 -0.000498795 -0.000900715 0.001717335 -0.001378827 0.000730330 -0.000764926 -0.000045800 -0.001925308 -0.000196640 0.013681344 0.005000118 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2104.73588323656 -2104.73599299901 -0.000109762450 -2104.73598839226 0.000004606749 -2104.73599589444 -0.000007502183 -2104.73599605876 -0.000000164321 -2104.73599608430 -0.000000025543 -2104.73599608986 -0.000000005556 -2104.73599609033 -0.000000000470 -2104.73599609057 -0.000000000243 -2104.73599609068 -0.000000000108 -2104.73599609060 0.000000000077 -2104.73599609 11 2.098424857586e+03 -1.086613630932e+04 3.705316647234e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245685658 LenY= 4245173718 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT167096.400S 2022-03-20T14:40:31.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl S O O O O O N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.566624 0.361240 -0.073053 -0.097584 -0.253955 -0.158743 -0.177138 0.359770 0.063952 -0.577785 -0.475467 -0.159956 -0.311382 0.610222 -0.095249 -1.188488 -0.278326 -0.335857 -0.130578 -0.292307 0.372603 -0.158822 0.423465 0.543587 -0.638909 -0.231575 -0.248634 0.199872 0.142521 0.472532 0.141831 0.138936 0.355060 0.140093 0.163056 0.159974 0.159467 0.169196 0.164902 0.174907 -0.00000 -101.57349 -89.09777 -19.18671 -19.18660 -19.13942 -19.13736 -19.12132 -14.42992 -14.38234 -14.36840 -14.34101 -14.33516 -14.32752 -10.34009 -10.31921 -10.30546 -10.30344 -10.28617 -10.27060 -10.25248 -10.24297 -10.24031 -10.23657 -10.21171 -10.20855 -10.20512 -10.19413 -9.48829 -8.15742 -7.25315 -7.24311 -7.24239 -6.12059 -6.11955 -6.11898 -1.14967 -1.11509 -1.10968 -1.09100 -1.07138 -1.03657 -1.03303 -0.96143 -0.95539 -0.93749 -0.91613 -0.87927 -0.86229 -0.81875 -0.78745 -0.78132 -0.76019 -0.72842 -0.71798 -0.70121 -0.67532 -0.66179 -0.64415 -0.63525 -0.61697 -0.59542 -0.58891 -0.57359 -0.54968 -0.54058 -0.53311 -0.52581 -0.51865 -0.51319 -0.50933 -0.50700 -0.49741 -0.49391 -0.49268 -0.48450 -0.47882 -0.47228 -0.46001 -0.45556 -0.45289 -0.44319 -0.43681 -0.41653 -0.40540 -0.40191 -0.38934 -0.38629 -0.38380 -0.37746 -0.37153 -0.35977 -0.35508 -0.34816 -0.34630 -0.34287 -0.33983 -0.32864 -0.32036 -0.31174 -0.31093 -0.30765 -0.30185 -0.30019 -0.26834 -0.25801 -0.24631 -0.06334 -0.05395 -0.04469 -0.03609 -0.01070 -0.00454 -0.00201 0.00227 0.01170 0.01271 0.01407 0.01892 0.02282 0.02622 0.03097 0.03517 0.03717 0.04281 0.04341 0.04584 0.04834 0.05544 0.05777 0.05976 0.06166 0.06645 0.06787 0.07303 0.07728 0.07830 0.08220 0.08658 0.08915 0.09152 0.09259 0.10017 0.10226 0.10551 0.10671 0.10807 0.11191 0.11317 0.11745 0.12078 0.12309 0.12928 0.13225 0.13491 0.13747 0.13878 0.14141 0.14512 0.14652 0.14798 0.14856 0.15198 0.15493 0.15848 0.15928 0.16164 0.16430 0.16535 0.17086 0.17810 0.18014 0.18097 0.18657 0.18741 0.19048 0.19087 0.19326 0.19662 0.19932 0.20341 0.20476 0.20915 0.21198 0.21388 0.21809 0.21858 0.21987 0.22422 0.22605 0.22803 0.23258 0.23416 0.23553 0.23990 0.24386 0.24646 0.24710 0.25038 0.25533 0.25743 0.26265 0.26370 0.26690 0.26797 0.26991 0.27186 0.27551 0.27642 0.27896 0.28278 0.28624 0.28935 0.29145 0.29371 0.29688 0.29821 0.29990 0.30214 0.30465 0.31064 0.31543 0.31935 0.32508 0.32896 0.33095 0.33543 0.33558 0.34076 0.34280 0.34703 0.34961 0.35230 0.35297 0.35429 0.35741 0.36222 0.36691 0.36924 0.37145 0.37682 0.38124 0.38289 0.38488 0.39747 0.40002 0.40526 0.40621 0.41105 0.41915 0.42216 0.42786 0.43318 0.43425 0.43664 0.43822 0.44530 0.45437 0.45582 0.45729 0.47288 0.47798 0.48720 0.49717 0.50205 0.50977 0.51225 0.51405 0.51810 0.52516 0.52641 0.53416 0.54060 0.54722 0.55449 0.56000 0.56392 0.56764 0.57037 0.57797 0.58056 0.58687 0.59371 0.59596 0.60228 0.61044 0.61521 0.62311 0.63151 0.63729 0.64399 0.65022 0.66091 0.66284 0.67049 0.67667 0.67921 0.69012 0.69364 0.69635 0.70266 0.71009 0.71631 0.71991 0.72511 0.72836 0.73400 0.73429 0.73820 0.75013 0.75305 0.75786 0.76242 0.77287 0.77514 0.78524 0.79465 0.80203 0.80738 0.81736 0.82335 0.83167 0.83869 0.84704 0.84955 0.85798 0.86147 0.87697 0.88382 0.88995 0.89557 0.89855 0.90240 0.90477 0.91245 0.91659 0.92818 0.93575 0.93763 0.94052 0.94715 0.95079 0.95816 0.96122 0.97069 0.97335 0.97994 0.98537 0.98738 0.98993 1.00059 1.00266 1.00884 1.00916 1.01336 1.02014 1.02394 1.03196 1.04376 1.04920 1.05204 1.05874 1.06838 1.07177 1.07967 1.08463 1.09102 1.09661 1.11401 1.11903 1.13297 1.13550 1.13858 1.14700 1.15402 1.16372 1.17655 1.18184 1.18699 1.19298 1.20894 1.22017 1.22632 1.23332 1.23641 1.24398 1.25584 1.25753 1.26478 1.26790 1.27407 1.28732 1.29340 1.30312 1.30848 1.31525 1.32684 1.33122 1.33877 1.34461 1.35405 1.35957 1.37614 1.39202 1.41257 1.41748 1.42563 1.43485 1.44691 1.45509 1.46892 1.49356 1.50354 1.51865 1.52074 1.52318 1.52596 1.53489 1.54008 1.54596 1.56169 1.57675 1.58529 1.59039 1.60720 1.60838 1.61229 1.62814 1.63130 1.63982 1.64957 1.65833 1.65996 1.66842 1.67030 1.68256 1.68550 1.69319 1.69887 1.70988 1.72281 1.72591 1.72969 1.74517 1.75062 1.77081 1.77827 1.78141 1.79207 1.79567 1.79994 1.81162 1.81507 1.82008 1.83817 1.86435 1.86824 1.88134 1.88804 1.89910 1.90537 1.91212 1.91746 1.92017 1.93441 1.94167 1.94868 1.97894 1.98082 1.98716 1.99392 1.99998 2.00845 2.03750 2.05110 2.05762 2.06888 2.08540 2.08858 2.10253 2.10908 2.11830 2.12074 2.13573 2.14452 2.16566 2.17743 2.18407 2.19030 2.21246 2.22172 2.23108 2.26312 2.28827 2.29025 2.29462 2.32610 2.34981 2.36144 2.38577 2.39186 2.39973 2.42008 2.42557 2.43081 2.43949 2.45579 2.46502 2.47254 2.47553 2.50084 2.50317 2.51061 2.51227 2.51824 2.52411 2.52739 2.53685 2.55229 2.56663 2.56915 2.59483 2.61530 2.65298 2.65356 2.65668 2.66729 2.68789 2.70059 2.70774 2.71115 2.72818 2.73151 2.73598 2.74324 2.74956 2.75432 2.75901 2.76204 2.78625 2.79567 2.80303 2.80853 2.82149 2.82726 2.83132 2.83159 2.83996 2.84073 2.84916 2.85523 2.85831 2.86957 2.87379 2.87747 2.89183 2.90488 2.90984 2.92547 2.94649 2.95177 2.95846 2.96373 2.97086 2.97464 2.99372 3.01271 3.03320 3.03475 3.03698 3.04991 3.05564 3.06347 3.08655 3.11387 3.12300 3.12597 3.14959 3.19143 3.21287 3.21956 3.22920 3.25504 3.29356 3.33988 3.34545 3.35864 3.37648 3.40436 3.40732 3.43071 3.45956 3.46793 3.48304 3.52833 3.54859 3.55570 3.56090 3.58778 3.61168 3.63055 3.67076 3.68076 3.69887 3.75569 3.76976 3.77835 3.80411 3.80542 3.87122 3.88256 3.89097 3.90463 3.91384 3.93797 3.94927 3.95779 3.96133 3.97070 4.01192 4.01745 4.06195 4.06557 4.07606 4.17562 4.28184 4.36578 4.37382 4.41615 4.50966 4.57700 4.68885 4.73585 4.81317 4.95854 4.98664 5.01077 5.06323 5.09393 5.09986 5.11714 5.13187 5.17069 5.19591 5.21407 5.24209 5.26214 5.32142 5.34223 5.35593 5.38815 5.76104 5.82465 5.83494 8.21822 9.84865 17.38419 17.45277 17.58588 23.62761 23.71284 23.72553 23.84396 23.88348 23.88903 23.89897 23.91414 23.91714 23.95660 23.97050 24.08755 24.11104 24.15462 25.95524 26.28206 26.80838 35.50625 35.53250 35.59007 35.67774 35.70076 35.71873 49.88667 49.93029 49.93598 49.96591 50.02323 189.33427 215.85421 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl S O O O O O N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.631782 0.230548 -0.057157 -0.119364 -0.241202 -0.174083 -0.182918 0.379914 0.084997 -0.409240 -0.400784 -0.154413 -0.271307 0.573417 -0.068078 -1.260832 -0.280650 -0.341134 -0.087510 -0.296160 0.242667 -0.157987 0.383122 0.488155 -0.593251 -0.226657 -0.248232 0.203413 0.144727 0.436151 0.144166 0.141919 0.342789 0.142082 0.164790 0.161605 0.161818 0.169116 0.165638 0.178144 -0.00000 6.40296746e-01 -1.53707265e+00 1.90531593e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6275 -3.9068 0.4843 4.2599 -142.0281 -161.1506 -180.9325 6.2013 -2.0690 0.5926 19.3423 0.2198 -19.5621 6.2013 -2.0690 0.5926 -57.4687 -20.0172 -12.3427 57.9011 -121.8207 -2.6311 26.0606 -8.4782 13.2261 -2.5097 -10161.7689 -2715.3428 -1783.3690 64.4010 55.6331 -98.5993 3.4818 42.5567 13.2522 -1909.5201 -2099.0170 -752.9036 -29.9372 -10.3371 48.8936 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2104.7359961 4.352E-9 1.405E-5 14.4450534,-2.0510087,-12.3940447,-4.9062518,-0.8125405,-5.0023058 C01 [X(C14H13Cl1N6O5S1)] -0.611851 -1.5110105 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-0.000008443 -0.000007076 -0.000001282 -0.000001453 0.000004132 -0.000000979 -0.000001300 -0.000000043 -0.000007675 0.000003478 0.000001987 -0.000000603 0.000002994 0.000001431 -0.000000371 -0.000002325 -0.000000135 0.000000407 -0.000000498 0.000002150 0.000000387 0.000000875 -0.000001842 -0.000001903 -0.000000757 0.000001706 0.000001887 0.000000171 0.000005568 0.000003504 -0.000002788 0.000000838 0.000002647 -0.000000429 0.000002710 0.000000102 -0.000000252 -0.000004339 0.000004143 -0.000003247 -0.000000142 399.70499999999976 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;8;9;10;11;12;13;3;4;5;6;7;2;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5929,.7156,-2.6377;1.4829,1.6912,.6316;2.3309,1.8854,1.7963;1.0011,2.8182,-.1525;.9809,-1.0128,1.9034;-5.6021,-1.9408,.3194;-3.6788,2.121,-.9727;3.3356,-.2948,-.0631;2.6981,-.8607,-2.1625;.0421,.9244,1.0977;-1.2557,-.9836,1.4884;-3.4261,-1.469,.9203;-2.4651,.613,.2763;2.2672,.5285,-.418;3.5673,-1.1147,-1.1725;1.9143,.1139,-1.7023;4.0703,-.4061,1.09;4.6107,-2.0557,-1.1206;5.0777,-1.3277,1.1386;5.3593,-2.1577,.0262;.0101,-.3905,1.5223;-2.4335,-.5823,.866;-4.5574,-1.1063,.307;-3.6043,.9468,-.345;-4.7137,.1091,-.3604;-5.4593,-3.2035,.9946;-2.5185,2.9806,-.9627;3.7915,.2473,1.9;4.7811,-2.674,-1.9914;-.8067,1.2609,.6202;5.6526,-1.4139,2.0507;6.1648,-2.8792,.0866;-1.2671,-1.9264,1.853;-5.6324,.3782,-.8576;-6.4211,-3.6969,.8714;-5.2388,-3.0537,2.0528;-4.6639,-3.7969,.5405;-2.2701,3.2835,.056;-2.809,3.8483,-1.5501;-1.6577,2.4876,-1.4167; Gaussian 16 GINC-DEPAZ17 APULGAR Optimization imazosulfuron CONF187 gas EM64L-G16RevC.01 114 C1[X(C14H13ClN6O5S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.70499999999976 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;8;9;10;11;12;13;3;4;5;6;7;2;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5929,.7156,-2.6377;1.4829,1.6912,.6316;2.3309,1.8854,1.7963;1.0011,2.8182,-.1525;.9809,-1.0128,1.9034;-5.6021,-1.9408,.3194;-3.6788,2.121,-.9727;3.3356,-.2948,-.0631;2.6981,-.8607,-2.1625;.0421,.9244,1.0977;-1.2557,-.9836,1.4884;-3.4261,-1.469,.9203;-2.4651,.613,.2763;2.2672,.5285,-.418;3.5673,-1.1147,-1.1725;1.9143,.1139,-1.7023;4.0703,-.4061,1.09;4.6107,-2.0557,-1.1206;5.0777,-1.3277,1.1386;5.3593,-2.1577,.0262;.0101,-.3905,1.5223;-2.4335,-.5823,.866;-4.5574,-1.1063,.307;-3.6043,.9468,-.345;-4.7137,.1091,-.3604;-5.4593,-3.2035,.9946;-2.5185,2.9806,-.9627;3.7915,.2473,1.9;4.7811,-2.674,-1.9914;-.8067,1.2609,.6202;5.6526,-1.4139,2.0507;6.1648,-2.8792,.0866;-1.2671,-1.9264,1.853;-5.6324,.3782,-.8576;-6.4211,-3.6969,.8714;-5.2388,-3.0537,2.0528;-4.6639,-3.7969,.5405;-2.2701,3.2835,.056;-2.809,3.8483,-1.5501;-1.6577,2.4876,-1.4167; Optimization imazosulfuron CONF187 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 32 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sulfonylurea/imazosulfuron/gas/CONF187/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 2 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 17 17 18 18 19 19 20 23 24 25 26 26 26 27 27 27 16 3 4 10 14 21 23 26 24 27 14 15 17 15 16 21 30 21 22 33 22 23 22 24 16 18 19 28 20 29 20 31 32 25 25 34 35 36 37 38 39 40 1.7271 1.4537 1.4551 1.6974 1.7517 1.2144 1.3371 1.439 1.3336 1.4441 1.3947 1.3988 1.3718 1.3417 1.3327 1.3821 1.0304 1.3983 1.3912 1.0109 1.3321 1.3369 1.3332 1.3399 1.395 1.4061 1.3662 1.0774 1.3733 1.0814 1.4163 1.0816 1.083 1.3954 1.3902 1.0788 1.0879 1.0913 1.0914 1.0914 1.0873 1.0909 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 3 3 3 4 4 10 23 24 14 14 15 15 2 2 21 21 21 22 22 22 2 2 8 8 8 9 1 1 9 8 8 19 15 15 20 17 17 20 18 18 19 5 5 10 11 11 12 6 6 12 7 7 13 23 23 24 6 6 6 35 35 36 7 7 7 38 38 39 2 2 2 2 2 2 6 7 8 8 8 9 10 10 10 11 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 4 10 14 10 14 14 26 27 15 17 17 16 21 30 30 22 33 33 23 24 8 16 16 9 18 18 9 14 14 19 28 28 20 29 29 20 31 31 19 32 32 10 11 11 12 13 13 12 25 25 13 25 25 24 34 34 35 36 37 36 37 37 38 39 40 39 40 40 121.4294 109.6023 107.9112 102.5201 109.8448 104.1666 118.321 118.4268 105.7338 132.2235 122.0284 105.3476 122.2607 115.1159 115.7234 130.9075 113.3907 114.8898 115.5525 116.6557 125.6157 129.4675 104.6303 111.5238 119.0769 129.3976 121.1787 126.062 112.7364 118.6585 116.3686 124.9699 119.0138 118.0221 122.9626 120.9295 118.4086 120.6606 120.268 120.0944 119.6362 124.43 120.9223 114.6475 114.8755 118.4608 126.661 119.1842 117.4169 123.3985 119.0205 118.737 122.2424 115.4776 122.2183 122.3037 104.898 110.7704 110.7467 110.533 110.5254 109.3136 110.76 104.8709 111.2295 110.0907 109.5301 110.2845 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3 3 4 4 14 14 3 3 4 4 10 10 26 26 23 23 23 27 27 24 24 24 15 15 17 17 14 14 17 17 14 14 15 15 16 16 15 15 2 2 30 30 22 22 33 33 21 21 33 33 23 23 22 22 24 24 22 22 2 2 8 8 8 8 9 9 8 8 28 28 15 15 29 29 17 17 31 31 6 6 12 12 7 7 13 13 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 10 10 10 10 10 10 14 14 14 14 14 14 23 23 26 26 26 24 24 27 27 27 14 14 14 14 15 15 15 15 17 17 17 17 15 15 16 16 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 22 22 24 24 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 21 30 21 30 21 30 8 16 8 16 8 16 12 25 35 36 37 13 25 38 39 40 2 16 2 16 9 18 9 18 19 28 19 28 8 18 1 14 5 11 5 11 5 10 5 10 12 13 12 13 11 13 6 25 11 12 7 25 1 9 1 9 20 29 20 29 20 31 20 31 19 32 19 32 18 32 18 32 24 34 24 34 23 34 23 34 -69.0638 141.3093 160.6885 11.0615 46.1879 -103.439 13.8961 -173.2217 148.2631 -38.8547 -102.5412 70.341 -0.1722 179.5981 179.9771 60.6971 -60.7642 0.4508 -179.449 -62.7617 178.5043 59.2976 175.9223 1.596 -2.6846 -177.011 -1.1364 179.2935 177.6468 -1.9233 179.9314 0.5314 1.5131 -177.8869 0.1347 179.6485 -177.3982 0.9611 18.1755 -161.9555 167.6326 -12.4984 -165.7381 14.3878 3.2319 -176.6422 172.9603 -6.484 4.1221 -175.3221 -178.9314 0.4595 -179.8418 0.4025 178.1353 -1.2361 -178.723 1.1731 2.5899 -175.6736 176.6142 -1.6493 1.0275 -179.4078 -178.4549 1.1097 -0.2391 -179.836 179.1049 -0.492 0.1874 179.7631 -179.3546 0.2211 -0.6035 179.8189 178.9844 -0.5932 179.8345 -0.3891 -0.4058 179.3706 179.472 -0.3042 -0.4244 179.7995 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00222 0.00318 0.00424 0.00439 0.00495 0.00519 0.00759 0.01067 0.01167 0.01223 0.01413 0.01480 0.01490 0.01617 0.01743 0.01886 0.01902 0.02135 0.02155 0.02277 0.02289 0.02641 0.02789 0.03098 0.03497 0.04306 0.04622 0.04743 0.04823 0.05408 0.07000 0.08347 0.08484 0.08501 0.08622 0.09903 0.10592 0.10654 0.11241 0.11383 0.11634 0.12008 0.12138 0.12581 0.12665 0.12850 0.14847 0.15317 0.17007 0.17706 0.18215 0.18409 0.18542 0.18628 0.18631 0.18907 0.19165 0.19489 0.20234 0.20395 0.21028 0.21755 0.22137 0.23046 0.23603 0.23615 0.23752 0.25078 0.25303 0.26957 0.28305 0.28893 0.31327 0.31378 0.32045 0.33100 0.33470 0.33597 0.33713 0.34386 0.34456 0.35282 0.35429 0.35500 0.35989 0.36073 0.36203 0.36419 0.36863 0.36881 0.37169 0.37515 0.38328 0.39128 0.40293 0.41199 0.42807 0.42905 0.44693 0.45750 0.46711 0.49169 0.49439 0.50882 0.51378 0.51895 0.54851 0.55133 0.58431 0.60242 0.61042 0.61415 0.83007 0.92787 Angle between quadratic step and forces= 76.37 degrees. 1 2 3 0.00176282 0.00000122 0.00000000 0.00000069 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3.26378 2.74707 2.74972 3.20768 3.31028 2.29495 2.52682 2.71937 2.52006 2.72889 2.63553 2.64336 2.59240 2.53548 2.51835 2.61175 1.94716 2.64243 2.62899 1.91037 2.51728 2.52635 2.51942 2.53199 2.63619 2.65705 2.58175 2.03605 2.59510 2.04361 2.67635 2.04394 2.04663 2.63688 2.62712 2.03861 2.05590 2.06232 2.06236 2.06251 2.05475 2.06154 2.11934 1.91292 1.88340 1.78931 1.91715 1.81805 2.06509 2.06694 1.84540 2.30774 2.12980 1.83866 2.13385 2.00915 2.01975 2.28477 1.97904 2.00520 2.01677 2.03603 2.19241 2.25963 1.82614 1.94646 2.07828 2.25841 2.11497 2.20020 1.96762 2.07098 2.03102 2.18114 2.07718 2.05987 2.14610 2.11062 2.06662 2.10592 2.09907 2.09604 2.08805 2.17171 2.11049 2.00098 2.00496 2.06753 2.21065 2.08016 2.04931 2.15371 2.07730 2.07235 2.13353 2.01547 2.13311 2.13460 1.83081 1.93331 1.93289 1.92916 1.92903 1.90788 1.93313 1.83034 1.94132 1.92145 1.91166 1.92483 -1.20539 2.46631 2.80454 0.19306 0.80613 -1.80535 0.24253 -3.02329 2.58768 -0.67814 -1.78968 1.22768 -0.00300 3.13458 3.14119 1.05936 -1.06054 0.00787 -3.13198 -1.09540 3.11549 1.03494 3.07042 0.02785 -0.04685 -3.08942 -0.01983 3.12926 3.10052 -0.03357 3.14040 0.00927 0.02641 -3.10471 0.00235 3.13546 -3.09618 0.01677 0.31722 -2.82666 2.92574 -0.21814 -2.89268 0.25112 0.05641 -3.08299 3.01873 -0.11317 0.07194 -3.05995 -3.12294 0.00802 -3.13883 0.00703 3.10905 -0.02157 -3.11930 0.02047 0.04520 -3.06608 3.08250 -0.02879 0.01793 -3.13126 -3.11463 0.01937 -0.00417 -3.13873 3.12597 -0.00859 0.00327 3.13746 -3.13033 0.00386 -0.01053 3.13843 3.12387 -0.01035 3.13870 -0.00679 -0.00708 3.13061 3.13238 -0.00531 -0.00741 3.13809 -0.00001 -0.00003 -0.00001 0.00001 -0.00003 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00001 0.00002 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00004 -0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 -0.00002 0.00011 -0.00014 0.00003 -0.00003 -0.00007 -0.00004 -0.00004 0.00006 -0.00004 -0.00005 0.00010 -0.00007 -0.00002 0.00003 0.00008 0.00002 0.00001 0.00001 0.00002 0.00003 0.00003 0.00016 -0.00004 0.00006 0.00001 0.00005 0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00002 0.00002 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00003 0.00001 0.00004 -0.00004 0.00001 -0.00001 0.00004 -0.00004 -0.00006 -0.00013 -0.00006 -0.00004 -0.00002 -0.00002 0.00002 -0.00012 -0.00008 0.00000 0.00002 -0.00002 0.00004 -0.00007 0.00004 0.00001 0.00002 -0.00004 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00004 -0.00001 -0.00002 0.00003 0.00004 -0.00002 -0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00003 0.00001 -0.00004 0.00000 -0.00041 -0.00029 -0.00043 -0.00031 -0.00040 -0.00028 0.00080 -0.00138 0.00083 -0.00135 0.00080 -0.00139 0.00004 -0.00001 -0.00009 -0.00010 -0.00009 0.00037 0.00038 -0.00036 -0.00038 -0.00040 -0.00154 0.00021 -0.00194 -0.00019 -0.00013 -0.00022 0.00022 0.00014 0.00029 0.00043 -0.00016 -0.00003 -0.00001 0.00008 0.00005 0.00016 0.00026 0.00024 0.00014 0.00012 0.00119 0.00121 -0.00032 -0.00030 -0.00144 -0.00159 0.00010 -0.00005 -0.00012 0.00004 0.00003 0.00008 0.00002 -0.00014 0.00013 0.00012 0.00171 0.00159 -0.00012 -0.00024 -0.00004 -0.00001 -0.00013 -0.00011 0.00010 0.00004 -0.00005 -0.00011 -0.00003 -0.00002 -0.00005 -0.00005 0.00000 -0.00000 0.00006 0.00005 -0.00004 -0.00005 -0.00010 -0.00011 -0.00003 -0.00001 -0.00001 -0.00000 -0.00003 -0.00004 -0.00002 0.00011 -0.00014 0.00003 -0.00003 -0.00007 -0.00004 -0.00004 0.00006 -0.00004 -0.00005 0.00010 -0.00007 -0.00002 0.00003 0.00008 0.00002 0.00001 0.00001 0.00002 0.00003 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0.00029 0.00043 -0.00016 -0.00003 -0.00001 0.00008 0.00005 0.00016 0.00026 0.00024 0.00014 0.00012 0.00119 0.00121 -0.00032 -0.00030 -0.00144 -0.00159 0.00010 -0.00005 -0.00012 0.00004 0.00003 0.00008 0.00002 -0.00014 0.00013 0.00012 0.00171 0.00159 -0.00012 -0.00024 -0.00004 -0.00001 -0.00013 -0.00011 0.00010 0.00004 -0.00005 -0.00011 -0.00003 -0.00002 -0.00005 -0.00005 0.00000 -0.00000 0.00006 0.00005 -0.00004 -0.00005 -0.00010 -0.00011 -0.00003 -0.00001 -0.00001 -0.00000 3.26376 2.74703 2.74970 3.20779 3.31014 2.29499 2.52680 2.71930 2.52002 2.72885 2.63559 2.64332 2.59235 2.53558 2.51829 2.61174 1.94719 2.64251 2.62901 1.91038 2.51729 2.52637 2.51945 2.53203 2.63635 2.65701 2.58180 2.03606 2.59515 2.04361 2.67633 2.04394 2.04663 2.63690 2.62713 2.03861 2.05591 2.06233 2.06238 2.06252 2.05475 2.06155 2.11936 1.91293 1.88343 1.78930 1.91714 1.81801 2.06512 2.06694 1.84545 2.30769 2.12980 1.83865 2.13389 2.00911 2.01970 2.28464 1.97898 2.00517 2.01676 2.03600 2.19243 2.25952 1.82606 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3.13843 3.12392 -0.01030 3.13866 -0.00684 -0.00718 3.13050 3.13235 -0.00532 -0.00742 3.13809 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.007738 0.001763 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.663650e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 715 A 688 A 688 1107 715 106 106 2957.7077957125 40 40 40 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0489872989 0.000000 3.525983 0.000000 4.904027 1.453687 0.000000 3.280882 1.455087 2.537018 0.000000 4.874324 3.029984 3.198941 4.347836 0.000000 7.360621 7.967809 8.930428 8.153066 6.834154 0.000000 4.795328 5.422316 6.621062 4.802042 6.309083 4.676182 0.000000 3.895033 2.803394 3.036436 3.892136 3.150734 9.095998 7.474230 0.000000 2.672468 3.974411 4.831970 4.522675 4.416251 8.730375 7.139381 2.265837 0.000000 3.781596 1.697430 2.578786 2.463617 2.298476 6.377418 4.423017 3.698771 4.568363 0.000000 4.830106 3.922858 4.603200 4.715908 2.274954 4.601497 4.644012 4.895079 5.383064 2.340368 0.000000 5.795194 5.845386 6.720260 6.255470 4.538304 2.306195 4.066327 6.932976 6.883293 4.217571 2.295430 0.000000 4.225311 4.107959 5.189446 4.130512 4.143039 4.045288 2.303754 5.881007 5.897244 2.656575 2.341098 2.381745 0.000000 2.786678 1.751723 2.597696 2.629902 3.069019 8.280538 6.180500 1.394661 2.271355 2.721258 4.281609 6.180221 4.783679 0.000000 3.787306 3.933514 4.398062 4.805628 4.020044 9.326615 7.938227 1.398805 1.341719 4.662493 5.509933 7.308431 6.439957 2.227052 0.000000 1.727120 2.849768 3.943601 3.247980 3.891196 8.050123 5.986907 2.207704 1.332656 3.464402 4.629718 6.156557 4.831395 1.395010 2.126660 0.000000 5.219773 3.362022 2.962306 4.621721 3.251767 9.823636 8.407659 1.371839 3.559274 4.242247 5.372022 7.573277 6.664169 2.529530 2.423628 3.565920 0.000000 5.111214 5.185845 5.407256 6.141871 4.838187 10.314502 9.283494 2.417704 2.484338 5.888522 6.509396 8.312698 7.690263 3.558680 1.406051 3.509501 2.810721 0.000000 6.208763 4.721535 4.277978 5.956039 4.179454 10.728697 9.645032 2.355024 4.096118 5.516409 6.352401 8.507796 7.835982 3.710416 2.769103 4.489576 1.366201 2.419155 0.000000 6.170110 5.496065 5.352662 6.617096 4.899524 10.967481 10.049476 2.752081 3.681665 6.238610 6.875725 8.857644 8.304198 4.119950 2.394970 4.473925 2.421016 1.373268 1.416263 0.000000 4.343850 2.701085 3.261975 3.752719 1.214437 5.945355 5.112765 3.685311 4.585250 1.382080 1.398311 3.651471 2.947177 3.115115 4.521086 3.778695 4.083159 5.560951 5.167788 5.828861 0.000000 4.808305 4.534509 5.445519 4.939347 3.594299 3.490629 3.498530 5.850429 5.965099 2.907240 1.391203 1.332087 1.333220 4.997906 6.359877 5.097430 6.509972 7.465822 7.552957 7.994650 2.537418 0.000000 6.206129 6.664553 7.656094 6.819773 5.764460 1.337138 3.581237 7.943144 7.668137 5.089560 3.508778 1.336886 2.708238 7.055010 8.258259 6.885353 8.691335 9.327029 9.673396 9.976197 4.780276 2.257878 0.000000 4.788149 5.233300 6.379034 4.974792 5.469782 3.573589 1.333561 7.055635 6.803668 3.921447 3.550139 2.732836 1.339874 5.886819 7.507709 5.743702 7.923897 8.780827 9.096736 9.493215 4.282385 2.274983 2.355562 0.000000 5.806388 6.471841 7.578380 6.327781 6.229838 2.335227 2.343880 8.064830 7.689116 5.040607 4.070553 2.405839 2.390704 6.993722 8.410214 6.762426 8.917775 9.602565 10.009098 10.332124 5.109608 2.679831 1.395378 1.390211 0.000000 8.073564 8.502018 9.339501 8.905822 6.863029 1.439030 5.949033 9.323586 9.055360 6.878607 4.779328 2.673579 4.903759 8.696143 9.515203 8.523388 9.932154 10.353638 10.703650 10.912131 6.173017 4.005362 2.384209 4.739243 3.655845 0.000000 4.197230 4.496186 5.685768 3.615233 6.033837 5.947495 1.444065 6.768088 6.588435 3.876852 4.828859 4.916136 2.672817 5.404838 7.338403 5.330492 7.687338 8.730135 8.982127 9.457238 4.892190 4.005779 4.740517 2.386872 3.664349 7.122021 0.000000 5.571448 3.003824 2.197102 4.313787 3.080153 9.773704 8.219945 2.087041 4.350567 3.893591 5.211413 7.483264 6.474121 2.788451 3.368345 4.064296 1.077430 3.885810 2.171332 3.428338 3.853337 6.364522 8.606558 7.760560 8.801467 9.914893 7.448592 0.000000 5.426559 6.067358 6.413878 6.916268 5.689448 10.662409 9.777474 3.386490 2.766994 6.704381 7.170032 8.791343 8.273607 4.364782 2.138976 4.009304 3.891454 1.081432 3.420164 2.161346 6.350010 8.036733 9.744023 9.280850 10.027752 10.679962 9.290641 4.965525 0.000000 3.587538 2.329747 3.408469 2.508082 3.164108 5.773796 3.394953 4.477218 4.952604 1.030392 2.448099 3.795180 1.813330 3.326147 5.290484 3.756782 5.175392 6.586295 6.449469 7.075268 2.051350 2.470655 4.446236 2.976001 4.189555 6.458915 2.897112 4.879404 7.316215 0.000000 7.219181 5.389045 4.688698 6.663491 4.691259 11.399301 10.426479 3.330106 5.175583 6.152564 6.944552 9.149034 8.552980 4.618263 3.850604 5.513135 2.107706 3.399232 1.081608 2.176697 5.758884 8.214608 10.362376 9.848977 10.751419 11.304583 9.754967 2.499257 4.322717 7.136107 0.000000 7.168632 6.565432 6.350013 7.692946 5.801444 11.806517 11.091400 3.834828 4.598973 7.278505 7.786026 9.729801 9.311535 5.201714 3.383105 5.497751 3.392601 2.133156 2.166960 1.083031 6.792267 8.933782 10.869928 10.500381 11.290257 11.664009 10.527896 4.323899 2.504905 8.125664 2.503423 0.000000 5.532309 4.705452 5.241948 5.628349 2.427028 4.598357 5.493881 5.245758 5.743068 3.226663 1.010924 2.396015 3.220203 4.865735 5.760520 5.188846 5.601846 6.588464 6.412854 6.877481 2.024753 2.035005 3.726764 4.306872 4.574013 4.465747 5.794282 5.506005 7.205404 3.448294 6.941460 7.698055 0.000000 6.483648 7.387136 8.528116 7.103102 7.300240 2.600741 2.620571 9.028223 8.522634 6.026728 5.149166 3.382403 3.372396 7.913304 9.325392 7.598422 9.927274 10.531663 11.027312 11.315047 6.171956 3.758585 2.171628 2.167813 1.078787 4.035996 4.059600 9.819949 10.910651 5.123517 11.790780 12.275009 5.631636 0.000000 8.998876 9.568804 10.421788 9.928919 7.940928 2.014801 6.690956 10.374950 10.020374 7.948561 5.867157 3.733072 5.880390 9.746962 10.517257 9.519659 10.997526 11.329728 11.743357 11.910559 7.260591 5.059812 3.240837 5.565748 4.349482 1.087935 7.948813 10.995960 11.607298 7.494244 12.344128 12.636778 5.537342 4.496425 0.000000 8.379580 8.349534 9.042089 8.847520 6.547629 2.091807 6.193963 9.252448 9.250525 6.680157 4.524194 2.660784 4.928890 8.676236 9.576481 8.677591 9.725986 10.396130 10.499713 10.827254 5.909710 3.922494 2.702703 4.942176 4.012817 1.091331 7.273721 9.615874 10.811860 6.349106 11.014137 11.573110 4.133406 4.517063 1.790946 0.000000 7.622189 8.240780 9.098982 8.736819 6.439848 2.091534 6.187271 8.753290 8.374155 6.689304 4.519799 2.663754 4.934727 8.226073 8.825006 7.974751 9.385340 9.581736 10.067411 10.169361 5.866313 3.926099 2.702810 4.940596 4.008882 1.091355 7.266206 9.470834 9.842660 6.361233 10.695300 10.876928 4.093849 4.508297 1.790884 1.780421 0.000000 4.695435 4.117262 5.113931 3.310632 5.695587 6.202001 2.096153 6.651425 6.839499 3.463641 4.614014 4.966833 2.686719 5.329316 7.411370 5.535952 7.408280 8.788487 8.742126 9.370965 4.565918 3.953175 4.956342 2.720525 4.027575 7.289278 1.091432 7.025757 9.455278 2.559449 9.424112 10.446344 5.601688 4.536598 8.162214 7.277429 7.489829 0.000000 4.750808 5.275741 6.439683 4.186970 7.065382 6.694028 2.018301 7.558546 7.271708 4.867114 5.915466 5.895514 3.731167 6.170133 8.088959 6.023144 8.508491 9.491818 9.809159 10.260489 5.945953 5.060566 5.572631 3.240953 4.361782 7.951603 1.087325 8.272621 10.017212 3.926066 10.595067 11.334282 6.877968 4.526931 8.708681 8.156171 8.140101 1.785723 0.000000 3.113863 3.833222 5.157045 2.962550 5.498892 6.179216 2.101505 5.874217 5.544366 3.414001 4.544327 4.923749 2.651887 4.498943 6.351126 4.298245 6.889632 7.747437 8.151786 8.538089 4.438809 3.903497 4.929052 2.704052 4.013993 7.256403 1.090922 6.761153 8.272243 2.525498 8.982526 9.604844 5.507049 4.534376 8.134686 7.454402 7.236237 1.782531 1.787413 0.000000 C14H13ClN6O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.70499999999976 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;8;9;10;11;12;13;3;4;5;6;7;2;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7131,1.583,2.208;-1.4836,1.3226,-1.2229;-2.2871,1.0745,-2.4086;-1.043,2.6643,-.872;-.9077,-1.6442,-1.4398;5.6166,-1.8067,.5884;3.6074,2.4057,.2971;-3.3438,-.3314,.0666;-2.7837,-.106,2.2505;-.0187,.473,-1.3397;1.3107,-1.4207,-.9876;3.4615,-1.6259,-.2127;2.4572,.5274,-.3782;-2.2977,.5878,.143;-3.6112,-.7123,1.3857;-1.9914,.6608,1.502;-4.0319,-.8587,-.9966;-4.6432,-1.6341,1.6349;-5.0282,-1.7604,-.7501;-5.3455,-2.1507,.5739;.0418,-.906,-1.2711;2.4595,-.7995,-.5083;4.5646,-1.0451,.2703;3.5682,1.0842,.1227;4.6837,.3308,.47;5.5118,-3.2293,.3985;2.4406,3.1805,-.0546;-3.7276,-.5269,-1.9755;-4.8418,-1.9092,2.6618;.8077,.9752,-.9839;-5.5663,-2.1756,-1.5915;-6.1414,-2.8649,.7455;1.3448,-2.431,-.995;5.5798,.7784,.8704;6.4725,-3.626,.72;5.3314,-3.4674,-.6512;4.7046,-3.642,1.0061;2.2294,3.0989,-1.1223;2.7001,4.2058,.1976;1.5673,2.8602,.5154; 0.2959985 0.1036363 0.0948996 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.26D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 699 699 699 699 699 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2104.73599609052 -2104.73599609 1 2.098424857045e+03 -1.086613630622e+04 3.705316644670e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245685658 LenY= 4245173718 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12439 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 72.36% of shell-pairs survive, threshold= 0.20 IRatSp=72. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 6.17D-14 1.00D-09 XBig12= 3.27D+02 7.29D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 6.17D-14 1.00D-09 XBig12= 8.41D+01 1.78D+00. 120 vectors produced by pass 2 Test12= 6.17D-14 1.00D-09 XBig12= 7.60D-01 7.44D-02. 120 vectors produced by pass 3 Test12= 6.17D-14 1.00D-09 XBig12= 4.32D-03 5.39D-03. 120 vectors produced by pass 4 Test12= 6.17D-14 1.00D-09 XBig12= 1.73D-05 4.37D-04. 117 vectors produced by pass 5 Test12= 6.17D-14 1.00D-09 XBig12= 3.47D-08 1.41D-05. 67 vectors produced by pass 6 Test12= 6.17D-14 1.00D-09 XBig12= 4.82D-11 5.81D-07. 5 vectors produced by pass 7 Test12= 6.17D-14 1.00D-09 XBig12= 6.22D-14 3.02D-08. 1 vectors produced by pass 8 Test12= 6.17D-14 1.00D-09 XBig12= 7.71D-17 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 790 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.555 38.475 258.671 24.917 3.835 206.092 443.684 83.918 417.607 55.487 13.462 358.707 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT119195S 2022-03-20T16:03:28.000 -101.57349 -89.09777 -19.18671 -19.18660 -19.13942 -19.13736 -19.12132 -14.42992 -14.38234 -14.36840 -14.34101 -14.33516 -14.32752 -10.34009 -10.31921 -10.30546 -10.30344 -10.28617 -10.27060 -10.25248 -10.24297 -10.24031 -10.23657 -10.21171 -10.20855 -10.20512 -10.19413 -9.48829 -8.15742 -7.25315 -7.24311 -7.24239 -6.12059 -6.11955 -6.11898 -1.14967 -1.11509 -1.10968 -1.09100 -1.07138 -1.03657 -1.03303 -0.96143 -0.95539 -0.93749 -0.91613 -0.87927 -0.86229 -0.81875 -0.78745 -0.78132 -0.76019 -0.72842 -0.71798 -0.70121 -0.67532 -0.66179 -0.64415 -0.63525 -0.61697 -0.59542 -0.58891 -0.57359 -0.54968 -0.54058 -0.53311 -0.52581 -0.51865 -0.51319 -0.50933 -0.50700 -0.49741 -0.49391 -0.49268 -0.48450 -0.47882 -0.47228 -0.46001 -0.45556 -0.45289 -0.44319 -0.43681 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1.83817 1.86435 1.86824 1.88134 1.88804 1.89910 1.90537 1.91212 1.91746 1.92017 1.93441 1.94167 1.94868 1.97894 1.98082 1.98716 1.99392 1.99998 2.00845 2.03750 2.05110 2.05762 2.06888 2.08540 2.08858 2.10253 2.10908 2.11830 2.12074 2.13573 2.14452 2.16566 2.17743 2.18407 2.19030 2.21246 2.22172 2.23108 2.26312 2.28827 2.29025 2.29462 2.32610 2.34981 2.36144 2.38577 2.39186 2.39973 2.42008 2.42557 2.43081 2.43949 2.45579 2.46502 2.47254 2.47553 2.50084 2.50317 2.51061 2.51227 2.51824 2.52411 2.52739 2.53685 2.55229 2.56663 2.56915 2.59483 2.61530 2.65298 2.65356 2.65668 2.66729 2.68789 2.70059 2.70774 2.71115 2.72818 2.73151 2.73598 2.74324 2.74956 2.75432 2.75901 2.76204 2.78625 2.79567 2.80303 2.80853 2.82149 2.82726 2.83132 2.83159 2.83996 2.84073 2.84916 2.85523 2.85831 2.86957 2.87379 2.87747 2.89183 2.90488 2.90984 2.92547 2.94649 2.95177 2.95846 2.96373 2.97086 2.97464 2.99372 3.01271 3.03320 3.03475 3.03698 3.04991 3.05564 3.06347 3.08655 3.11387 3.12300 3.12597 3.14959 3.19143 3.21287 3.21956 3.22920 3.25504 3.29356 3.33988 3.34545 3.35864 3.37648 3.40436 3.40732 3.43071 3.45956 3.46793 3.48304 3.52833 3.54859 3.55570 3.56090 3.58778 3.61168 3.63055 3.67076 3.68076 3.69887 3.75569 3.76976 3.77835 3.80411 3.80542 3.87122 3.88256 3.89097 3.90463 3.91384 3.93797 3.94927 3.95779 3.96133 3.97070 4.01192 4.01745 4.06195 4.06557 4.07606 4.17562 4.28184 4.36578 4.37382 4.41615 4.50966 4.57700 4.68885 4.73585 4.81317 4.95854 4.98664 5.01077 5.06323 5.09393 5.09986 5.11714 5.13187 5.17069 5.19591 5.21407 5.24209 5.26214 5.32142 5.34223 5.35593 5.38815 5.76104 5.82465 5.83494 8.21822 9.84865 17.38419 17.45277 17.58588 23.62761 23.71284 23.72553 23.84396 23.88348 23.88903 23.89897 23.91414 23.91714 23.95660 23.97050 24.08755 24.11104 24.15462 25.95524 26.28206 26.80838 35.50625 35.53250 35.59007 35.67774 35.70076 35.71873 49.88667 49.93029 49.93598 49.96591 50.02323 189.33427 215.85421 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl S O O O O O N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.631782 0.230547 -0.057157 -0.119363 -0.241202 -0.174083 -0.182918 0.379914 0.084997 -0.409240 -0.400784 -0.154413 -0.271307 0.573417 -0.068078 -1.260832 -0.280650 -0.341134 -0.087509 -0.296160 0.242667 -0.157987 0.383122 0.488155 -0.593251 -0.226657 -0.248232 0.203413 0.144727 0.436151 0.144166 0.141919 0.342789 0.142082 0.164790 0.161605 0.161818 0.169116 0.165638 0.178144 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl S O O O O O N N N N N N C C C C C C C C C C C C C C 0.631782 0.230547 -0.057157 -0.119363 -0.241202 -0.174083 -0.182918 0.379914 0.084997 0.026911 -0.057995 -0.154413 -0.271307 0.573417 -0.068078 -1.260832 -0.077237 -0.196407 0.056656 -0.154242 0.242667 -0.157987 0.383122 0.488155 -0.451170 0.261556 0.264667 -0.00000 6.40296760e-01 -1.53707310e+00 1.90533806e-01 3.29554706e+02 3.84750654e+01 2.58671458e+02 2.49170499e+01 3.83495349e+00 2.06091568e+02 -3.5177 -2.4406 -0.0016 -0.0008 0.0005 2.1073 9.9156 17.1709 28.7849 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.9067 17.1687 28.7811 45.5755 60.6669 76.0314 87.9307 99.6432 123.6746 128.3685 150.5370 154.1206 169.5825 177.8452 202.1149 211.3090 213.1356 223.3628 233.2698 250.8006 262.2471 266.9435 298.6575 330.8803 340.2794 346.6185 363.2349 380.1809 406.7899 428.7599 437.6626 496.5948 519.6157 562.1136 574.5248 580.8343 612.1247 626.6972 630.9333 640.9269 663.7407 677.1215 690.6552 696.3725 706.2569 735.0150 751.0526 756.6023 769.5134 780.2440 795.0954 828.9905 850.2069 862.1670 877.6362 933.7686 936.8395 965.0281 992.1417 996.9688 1009.0183 1026.8633 1029.7017 1057.7228 1076.1370 1115.8255 1118.3271 1156.9137 1158.1105 1172.0383 1185.6237 1188.6289 1217.9772 1221.3765 1245.2973 1272.0831 1288.6319 1318.6539 1325.1906 1338.2703 1357.2689 1366.9811 1373.3557 1406.4889 1444.4741 1449.8097 1479.9085 1480.9596 1485.8733 1486.4439 1495.0657 1497.1368 1509.3926 1528.5324 1531.3046 1535.9303 1569.9808 1604.3136 1639.8841 1676.1817 1769.2814 3042.9205 3046.1013 3116.3365 3123.5234 3151.4133 3158.4418 3186.8921 3208.7045 3217.1595 3241.3385 3254.0666 3263.7917 3615.2667 9.3868 7.8790 6.3258 7.3682 7.3146 3.0066 6.0312 8.6635 4.8495 4.3882 8.5713 7.8781 4.8733 1.2976 4.9527 2.1736 5.0372 4.5796 7.3158 4.6587 1.9758 14.6488 7.1327 5.3065 9.3345 7.2209 7.2952 7.4476 13.1810 9.4072 3.2675 9.9654 6.9870 8.9275 3.8625 10.7851 2.3915 1.7260 5.7409 7.4237 7.5719 8.9809 3.4534 4.7147 8.3371 1.9044 2.6702 5.3550 1.7644 4.7558 2.8365 2.3006 6.1911 1.4095 3.4334 8.0126 6.6121 1.3291 1.2809 6.6009 9.4141 4.6182 3.9169 4.3212 2.0953 5.7026 3.7762 1.4500 1.2722 1.2674 1.3282 1.6283 1.6731 2.3588 3.0097 6.3443 2.3777 10.8686 8.2204 6.5680 3.6984 2.4934 2.4153 2.4902 1.9591 9.1037 1.7704 2.0375 1.4246 1.0445 1.0456 1.0602 1.2390 2.5968 3.9627 2.2240 5.2762 9.1093 6.7621 6.0605 7.6272 1.0299 1.0307 1.1073 1.1075 1.1061 1.1057 1.0889 1.0921 1.0958 1.0941 1.0806 1.0958 1.0770 0.0005 0.0014 0.0031 0.0090 0.0159 0.0102 0.0275 0.0507 0.0437 0.0426 0.1144 0.1103 0.0826 0.0242 0.1192 0.0572 0.1348 0.1346 0.2345 0.1727 0.0801 0.6150 0.3748 0.3423 0.6368 0.5111 0.5671 0.6342 1.2851 1.0189 0.3688 1.4479 1.1115 1.6620 0.7512 2.1438 0.5280 0.3994 1.3465 1.7968 1.9654 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction imazosulfuron CONF187 gas Redundant internal coordinates found in file. 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4.614014 4.966833 2.686719 5.329316 7.411370 5.535952 7.408280 8.788487 8.742126 9.370965 4.565918 3.953175 4.956342 2.720525 4.027575 7.289278 1.091432 7.025757 9.455278 2.559449 9.424112 10.446344 5.601688 4.536598 8.162214 7.277429 7.489829 0.000000 4.750808 5.275741 6.439683 4.186970 7.065382 6.694028 2.018301 7.558546 7.271708 4.867114 5.915466 5.895514 3.731167 6.170133 8.088959 6.023144 8.508491 9.491818 9.809159 10.260489 5.945953 5.060566 5.572631 3.240953 4.361782 7.951603 1.087325 8.272621 10.017212 3.926066 10.595067 11.334282 6.877968 4.526931 8.708681 8.156171 8.140101 1.785723 0.000000 3.113863 3.833222 5.157045 2.962550 5.498892 6.179216 2.101505 5.874217 5.544366 3.414001 4.544327 4.923749 2.651887 4.498943 6.351126 4.298245 6.889632 7.747437 8.151786 8.538089 4.438809 3.903497 4.929052 2.704052 4.013993 7.256403 1.090922 6.761153 8.272243 2.525498 8.982526 9.604844 5.507049 4.534376 8.134686 7.454402 7.236237 1.782531 1.787413 0.000000 C14H13ClN6O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.70499999999976 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;8;9;10;11;12;13;3;4;5;6;7;2;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7131,1.583,2.208;-1.4836,1.3226,-1.2229;-2.2871,1.0745,-2.4086;-1.043,2.6643,-.872;-.9077,-1.6442,-1.4398;5.6166,-1.8067,.5884;3.6074,2.4057,.2971;-3.3438,-.3314,.0666;-2.7837,-.106,2.2505;-.0187,.473,-1.3397;1.3107,-1.4207,-.9876;3.4615,-1.6259,-.2127;2.4572,.5274,-.3782;-2.2977,.5878,.143;-3.6112,-.7123,1.3857;-1.9914,.6608,1.502;-4.0319,-.8587,-.9966;-4.6432,-1.6341,1.6349;-5.0282,-1.7604,-.7501;-5.3455,-2.1507,.5739;.0418,-.906,-1.2711;2.4595,-.7995,-.5083;4.5646,-1.0451,.2703;3.5682,1.0842,.1227;4.6837,.3308,.47;5.5118,-3.2293,.3985;2.4406,3.1805,-.0546;-3.7276,-.5269,-1.9755;-4.8418,-1.9092,2.6618;.8077,.9752,-.9839;-5.5663,-2.1756,-1.5915;-6.1414,-2.8649,.7455;1.3448,-2.431,-.995;5.5798,.7784,.8704;6.4725,-3.626,.72;5.3314,-3.4674,-.6512;4.7046,-3.642,1.0061;2.2294,3.0989,-1.1223;2.7001,4.2058,.1976;1.5673,2.8602,.5154; 0.2959985 0.1036363 0.0948996 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.26D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 699 699 699 699 699 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2104.73599609058 -2104.73599609048 0.000000000101 -2104.73599609 2 2.098424857466e+03 -1.086613630176e+04 3.705316639790e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245685658 LenY= 4245173718 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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3.75569 3.76976 3.77835 3.80411 3.80542 3.87122 3.88256 3.89097 3.90463 3.91384 3.93797 3.94927 3.95779 3.96133 3.97070 4.01192 4.01745 4.06195 4.06557 4.07606 4.17562 4.28184 4.36578 4.37382 4.41615 4.50966 4.57700 4.68885 4.73585 4.81317 4.95854 4.98664 5.01077 5.06323 5.09393 5.09986 5.11714 5.13187 5.17069 5.19591 5.21407 5.24209 5.26214 5.32142 5.34223 5.35593 5.38815 5.76104 5.82465 5.83494 8.21822 9.84865 17.38419 17.45277 17.58588 23.62761 23.71284 23.72553 23.84396 23.88348 23.88903 23.89897 23.91414 23.91714 23.95660 23.97050 24.08755 24.11104 24.15462 25.95524 26.28206 26.80838 35.50625 35.53250 35.59007 35.67774 35.70076 35.71873 49.88667 49.93029 49.93598 49.96591 50.02323 189.33427 215.85421 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl S O O O O O N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.631782 0.230548 -0.057157 -0.119364 -0.241202 -0.174083 -0.182918 0.379914 0.084997 -0.409240 -0.400784 -0.154413 -0.271307 0.573417 -0.068078 -1.260832 -0.280650 -0.341134 -0.087510 -0.296160 0.242667 -0.157987 0.383122 0.488155 -0.593251 -0.226657 -0.248232 0.203413 0.144727 0.436151 0.144166 0.141919 0.342789 0.142082 0.164790 0.161605 0.161818 0.169116 0.165638 0.178144 0.00000 1.6275 -3.9068 0.4843 4.2599 -142.0281 -161.1506 -180.9325 6.2013 -2.0690 0.5926 19.3423 0.2198 -19.5621 6.2013 -2.0690 0.5926 -57.4687 -20.0172 -12.3427 57.9011 -121.8207 -2.6311 26.0605 -8.4782 13.2261 -2.5097 -10161.7688 -2715.3428 -1783.3690 64.4010 55.6331 -98.5993 3.4818 42.5567 13.2522 -1909.5201 -2099.0170 -752.9036 -29.9372 -10.3371 48.8936 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ17 APULGAR 2022-03-20T00:00:00.000 0 Wavefunction imazosulfuron CONF187 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2104.7359961 RMSD=8.548e-09 Dipole=-0.611851,-1.5110109,0.3890498 Quadrupole=14.4450545,-2.0510091,-12.3940454,-4.9062541,-0.8125423,-5.0023061 PG=C01 [X(C14H13Cl1N6O5S1)] 0 0.5929302346 0.7155754866 -2.6377140164 0 1.482915605 1.6911882909 0.6316381991 0 2.3308658318 1.885362173 1.7963199421 0 1.0010633698 2.8182452178 -0.1524790245 0 0.9808710164 -1.0127892363 1.9033528349 0 -5.6020980791 -1.9407588965 0.319353605 0 -3.6787690059 2.1210388554 -0.9726519718 0 3.3355535104 -0.2947753016 -0.063128679 0 2.6980945509 -0.8606721458 -2.1625147964 0 0.0420707176 0.9243711811 1.0977144052 0 -1.2557367466 -0.9835993917 1.4884414787 0 -3.4261317587 -1.4689508391 0.9202719165 0 -2.4650552253 0.6129561597 0.2762954517 0 2.267224812 0.528541908 -0.4179549038 0 3.5672970597 -1.1147046112 -1.1724826219 0 1.9142683535 0.1139007901 -1.702302322 0 4.070273033 -0.4061112096 1.0900120115 0 4.6107492449 -2.0557127706 -1.1206100497 0 5.0776876999 -1.3276617361 1.1386423797 0 5.3593182123 -2.1576624956 0.0261747947 0 0.0100952006 -0.3904756899 1.5223321328 0 -2.4334584214 -0.5823208557 0.8660316675 0 -4.5573511714 -1.10631971 0.3069983864 0 -3.6042660071 0.9467695661 -0.3450169095 0 -4.7136710622 0.1091109241 -0.3603632349 0 -5.4593249584 -3.2034909896 0.9945796978 0 -2.5184561721 2.9806313606 -0.9627410084 0 3.791463993 0.2473285491 1.9000346833 0 4.781058514 -2.6740170757 -1.991350941 0 -0.8067209543 1.2608912252 0.6202045762 0 5.6526277751 -1.4138910219 2.0507195558 0 6.1647649883 -2.8791621926 0.0865851947 0 -1.2670614439 -1.9264245286 1.8530220491 0 -5.6324273527 0.3782319275 -0.8575983688 0 -6.4210846921 -3.6968843521 0.8713555 0 -5.238754375 -3.053708716 2.0528415831 0 -4.6638647741 -3.7969128148 0.5405428157 0 -2.2700756275 3.2835186358 0.055978513 0 -2.8089720641 3.848346467 -1.5500618543 0 -1.6576957447 2.4875988349 -1.4167467555 Gaussian 16 20-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H13ClN6O5S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.70499999999976 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;8;9;10;11;12;13;3;4;5;6;7;2;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5929,.7156,-2.6377;1.4829,1.6912,.6316;2.3309,1.8854,1.7963;1.0011,2.8182,-.1525;.9809,-1.0128,1.9034;-5.6021,-1.9408,.3194;-3.6788,2.121,-.9727;3.3356,-.2948,-.0631;2.6981,-.8607,-2.1625;.0421,.9244,1.0977;-1.2557,-.9836,1.4884;-3.4261,-1.469,.9203;-2.4651,.613,.2763;2.2672,.5285,-.418;3.5673,-1.1147,-1.1725;1.9143,.1139,-1.7023;4.0703,-.4061,1.09;4.6107,-2.0557,-1.1206;5.0777,-1.3277,1.1386;5.3593,-2.1577,.0262;.0101,-.3905,1.5223;-2.4335,-.5823,.866;-4.5574,-1.1063,.307;-3.6043,.9468,-.345;-4.7137,.1091,-.3604;-5.4593,-3.2035,.9946;-2.5185,2.9806,-.9627;3.7915,.2473,1.9;4.7811,-2.674,-1.9914;-.8067,1.2609,.6202;5.6526,-1.4139,2.0507;6.1648,-2.8792,.0866;-1.2671,-1.9264,1.853;-5.6324,.3782,-.8576;-6.4211,-3.6969,.8714;-5.2388,-3.0537,2.0528;-4.6639,-3.7969,.5405;-2.2701,3.2835,.056;-2.809,3.8483,-1.5501;-1.6577,2.4876,-1.4167; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum imazosulfuron CONF187 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 32 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 715 A 688 A 688 1107 715 106 106 2957.7077957125 40 40 40 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0489872989 0.000000 3.525983 0.000000 4.904027 1.453687 0.000000 3.280882 1.455087 2.537018 0.000000 4.874324 3.029984 3.198941 4.347836 0.000000 7.360621 7.967809 8.930428 8.153066 6.834154 0.000000 4.795328 5.422316 6.621062 4.802042 6.309083 4.676182 0.000000 3.895033 2.803394 3.036436 3.892136 3.150734 9.095998 7.474230 0.000000 2.672468 3.974411 4.831970 4.522675 4.416251 8.730375 7.139381 2.265837 0.000000 3.781596 1.697430 2.578786 2.463617 2.298476 6.377418 4.423017 3.698771 4.568363 0.000000 4.830106 3.922858 4.603200 4.715908 2.274954 4.601497 4.644012 4.895079 5.383064 2.340368 0.000000 5.795194 5.845386 6.720260 6.255470 4.538304 2.306195 4.066327 6.932976 6.883293 4.217571 2.295430 0.000000 4.225311 4.107959 5.189446 4.130512 4.143039 4.045288 2.303754 5.881007 5.897244 2.656575 2.341098 2.381745 0.000000 2.786678 1.751723 2.597696 2.629902 3.069019 8.280538 6.180500 1.394661 2.271355 2.721258 4.281609 6.180221 4.783679 0.000000 3.787306 3.933514 4.398062 4.805628 4.020044 9.326615 7.938227 1.398805 1.341719 4.662493 5.509933 7.308431 6.439957 2.227052 0.000000 1.727120 2.849768 3.943601 3.247980 3.891196 8.050123 5.986907 2.207704 1.332656 3.464402 4.629718 6.156557 4.831395 1.395010 2.126660 0.000000 5.219773 3.362022 2.962306 4.621721 3.251767 9.823636 8.407659 1.371839 3.559274 4.242247 5.372022 7.573277 6.664169 2.529530 2.423628 3.565920 0.000000 5.111214 5.185845 5.407256 6.141871 4.838187 10.314502 9.283494 2.417704 2.484338 5.888522 6.509396 8.312698 7.690263 3.558680 1.406051 3.509501 2.810721 0.000000 6.208763 4.721535 4.277978 5.956039 4.179454 10.728697 9.645032 2.355024 4.096118 5.516409 6.352401 8.507796 7.835982 3.710416 2.769103 4.489576 1.366201 2.419155 0.000000 6.170110 5.496065 5.352662 6.617096 4.899524 10.967481 10.049476 2.752081 3.681665 6.238610 6.875725 8.857644 8.304198 4.119950 2.394970 4.473925 2.421016 1.373268 1.416263 0.000000 4.343850 2.701085 3.261975 3.752719 1.214437 5.945355 5.112765 3.685311 4.585250 1.382080 1.398311 3.651471 2.947177 3.115115 4.521086 3.778695 4.083159 5.560951 5.167788 5.828861 0.000000 4.808305 4.534509 5.445519 4.939347 3.594299 3.490629 3.498530 5.850429 5.965099 2.907240 1.391203 1.332087 1.333220 4.997906 6.359877 5.097430 6.509972 7.465822 7.552957 7.994650 2.537418 0.000000 6.206129 6.664553 7.656094 6.819773 5.764460 1.337138 3.581237 7.943144 7.668137 5.089560 3.508778 1.336886 2.708238 7.055010 8.258259 6.885353 8.691335 9.327029 9.673396 9.976197 4.780276 2.257878 0.000000 4.788149 5.233300 6.379034 4.974792 5.469782 3.573589 1.333561 7.055635 6.803668 3.921447 3.550139 2.732836 1.339874 5.886819 7.507709 5.743702 7.923897 8.780827 9.096736 9.493215 4.282385 2.274983 2.355562 0.000000 5.806388 6.471841 7.578380 6.327781 6.229838 2.335227 2.343880 8.064830 7.689116 5.040607 4.070553 2.405839 2.390704 6.993722 8.410214 6.762426 8.917775 9.602565 10.009098 10.332124 5.109608 2.679831 1.395378 1.390211 0.000000 8.073564 8.502018 9.339501 8.905822 6.863029 1.439030 5.949033 9.323586 9.055360 6.878607 4.779328 2.673579 4.903759 8.696143 9.515203 8.523388 9.932154 10.353638 10.703650 10.912131 6.173017 4.005362 2.384209 4.739243 3.655845 0.000000 4.197230 4.496186 5.685768 3.615233 6.033837 5.947495 1.444065 6.768088 6.588435 3.876852 4.828859 4.916136 2.672817 5.404838 7.338403 5.330492 7.687338 8.730135 8.982127 9.457238 4.892190 4.005779 4.740517 2.386872 3.664349 7.122021 0.000000 5.571448 3.003824 2.197102 4.313787 3.080153 9.773704 8.219945 2.087041 4.350567 3.893591 5.211413 7.483264 6.474121 2.788451 3.368345 4.064296 1.077430 3.885810 2.171332 3.428338 3.853337 6.364522 8.606558 7.760560 8.801467 9.914893 7.448592 0.000000 5.426559 6.067358 6.413878 6.916268 5.689448 10.662409 9.777474 3.386490 2.766994 6.704381 7.170032 8.791343 8.273607 4.364782 2.138976 4.009304 3.891454 1.081432 3.420164 2.161346 6.350010 8.036733 9.744023 9.280850 10.027752 10.679962 9.290641 4.965525 0.000000 3.587538 2.329747 3.408469 2.508082 3.164108 5.773796 3.394953 4.477218 4.952604 1.030392 2.448099 3.795180 1.813330 3.326147 5.290484 3.756782 5.175392 6.586295 6.449469 7.075268 2.051350 2.470655 4.446236 2.976001 4.189555 6.458915 2.897112 4.879404 7.316215 0.000000 7.219181 5.389045 4.688698 6.663491 4.691259 11.399301 10.426479 3.330106 5.175583 6.152564 6.944552 9.149034 8.552980 4.618263 3.850604 5.513135 2.107706 3.399232 1.081608 2.176697 5.758884 8.214608 10.362376 9.848977 10.751419 11.304583 9.754967 2.499257 4.322717 7.136107 0.000000 7.168632 6.565432 6.350013 7.692946 5.801444 11.806517 11.091400 3.834828 4.598973 7.278505 7.786026 9.729801 9.311535 5.201714 3.383105 5.497751 3.392601 2.133156 2.166960 1.083031 6.792267 8.933782 10.869928 10.500381 11.290257 11.664009 10.527896 4.323899 2.504905 8.125664 2.503423 0.000000 5.532309 4.705452 5.241948 5.628349 2.427028 4.598357 5.493881 5.245758 5.743068 3.226663 1.010924 2.396015 3.220203 4.865735 5.760520 5.188846 5.601846 6.588464 6.412854 6.877481 2.024753 2.035005 3.726764 4.306872 4.574013 4.465747 5.794282 5.506005 7.205404 3.448294 6.941460 7.698055 0.000000 6.483648 7.387136 8.528116 7.103102 7.300240 2.600741 2.620571 9.028223 8.522634 6.026728 5.149166 3.382403 3.372396 7.913304 9.325392 7.598422 9.927274 10.531663 11.027312 11.315047 6.171956 3.758585 2.171628 2.167813 1.078787 4.035996 4.059600 9.819949 10.910651 5.123517 11.790780 12.275009 5.631636 0.000000 8.998876 9.568804 10.421788 9.928919 7.940928 2.014801 6.690956 10.374950 10.020374 7.948561 5.867157 3.733072 5.880390 9.746962 10.517257 9.519659 10.997526 11.329728 11.743357 11.910559 7.260591 5.059812 3.240837 5.565748 4.349482 1.087935 7.948813 10.995960 11.607298 7.494244 12.344128 12.636778 5.537342 4.496425 0.000000 8.379580 8.349534 9.042089 8.847520 6.547629 2.091807 6.193963 9.252448 9.250525 6.680157 4.524194 2.660784 4.928890 8.676236 9.576481 8.677591 9.725986 10.396130 10.499713 10.827254 5.909710 3.922494 2.702703 4.942176 4.012817 1.091331 7.273721 9.615874 10.811860 6.349106 11.014137 11.573110 4.133406 4.517063 1.790946 0.000000 7.622189 8.240780 9.098982 8.736819 6.439848 2.091534 6.187271 8.753290 8.374155 6.689304 4.519799 2.663754 4.934727 8.226073 8.825006 7.974751 9.385340 9.581736 10.067411 10.169361 5.866313 3.926099 2.702810 4.940596 4.008882 1.091355 7.266206 9.470834 9.842660 6.361233 10.695300 10.876928 4.093849 4.508297 1.790884 1.780421 0.000000 4.695435 4.117262 5.113931 3.310632 5.695587 6.202001 2.096153 6.651425 6.839499 3.463641 4.614014 4.966833 2.686719 5.329316 7.411370 5.535952 7.408280 8.788487 8.742126 9.370965 4.565918 3.953175 4.956342 2.720525 4.027575 7.289278 1.091432 7.025757 9.455278 2.559449 9.424112 10.446344 5.601688 4.536598 8.162214 7.277429 7.489829 0.000000 4.750808 5.275741 6.439683 4.186970 7.065382 6.694028 2.018301 7.558546 7.271708 4.867114 5.915466 5.895514 3.731167 6.170133 8.088959 6.023144 8.508491 9.491818 9.809159 10.260489 5.945953 5.060566 5.572631 3.240953 4.361782 7.951603 1.087325 8.272621 10.017212 3.926066 10.595067 11.334282 6.877968 4.526931 8.708681 8.156171 8.140101 1.785723 0.000000 3.113863 3.833222 5.157045 2.962550 5.498892 6.179216 2.101505 5.874217 5.544366 3.414001 4.544327 4.923749 2.651887 4.498943 6.351126 4.298245 6.889632 7.747437 8.151786 8.538089 4.438809 3.903497 4.929052 2.704052 4.013993 7.256403 1.090922 6.761153 8.272243 2.525498 8.982526 9.604844 5.507049 4.534376 8.134686 7.454402 7.236237 1.782531 1.787413 0.000000 C14H13ClN6O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.70499999999976 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;8;9;10;11;12;13;3;4;5;6;7;2;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7131,1.583,2.208;-1.4836,1.3226,-1.2229;-2.2871,1.0745,-2.4086;-1.043,2.6643,-.872;-.9077,-1.6442,-1.4398;5.6166,-1.8067,.5884;3.6074,2.4057,.2971;-3.3438,-.3314,.0666;-2.7837,-.106,2.2505;-.0187,.473,-1.3397;1.3107,-1.4207,-.9876;3.4615,-1.6259,-.2127;2.4572,.5274,-.3782;-2.2977,.5878,.143;-3.6112,-.7123,1.3857;-1.9914,.6608,1.502;-4.0319,-.8587,-.9966;-4.6432,-1.6341,1.6349;-5.0282,-1.7604,-.7501;-5.3455,-2.1507,.5739;.0418,-.906,-1.2711;2.4595,-.7995,-.5083;4.5646,-1.0451,.2703;3.5682,1.0842,.1227;4.6837,.3308,.47;5.5118,-3.2293,.3985;2.4406,3.1805,-.0546;-3.7276,-.5269,-1.9755;-4.8418,-1.9092,2.6618;.8077,.9752,-.9839;-5.5663,-2.1756,-1.5915;-6.1414,-2.8649,.7455;1.3448,-2.431,-.995;5.5798,.7784,.8704;6.4725,-3.626,.72;5.3314,-3.4674,-.6512;4.7046,-3.642,1.0061;2.2294,3.0989,-1.1223;2.7001,4.2058,.1976;1.5673,2.8602,.5154; 0.2959985 0.1036363 0.0948996 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.26D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 699 699 699 699 699 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2104.73599609059 -2104.73599609059 0.000000000001 -2104.73599609 2 2.098424857466e+03 -1.086613630176e+04 3.705316639790e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245685658 LenY= 4245173718 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.4612 277.92 0.0235 0.000 104 107 0.30519 106 107 0.44311 106 108 -0.36928 106 109 0.22648 -2104.57205163 2 Singlet-A 4.5021 275.39 0.1563 0.000 104 107 -0.22428 104 108 0.11892 106 107 0.51112 106 108 0.39352 106 109 -0.10024 3 Singlet-A 4.8398 256.18 0.0306 0.000 104 107 0.26427 105 107 -0.12762 106 108 0.40045 106 109 0.47106 4 Singlet-A 4.9011 252.97 0.0134 0.000 105 107 0.68072 105 108 0.10011 106 109 0.12216 5 Singlet-A 5.0821 243.96 0.0959 0.000 105 107 -0.12253 105 108 0.64353 105 110 0.13260 106 109 0.14806 6 Singlet-A 5.2334 236.91 0.0632 0.000 102 108 0.13893 102 109 0.12033 105 108 0.17012 105 110 -0.41194 106 110 0.48229 7 Singlet-A 5.3073 233.61 0.0861 0.000 104 107 0.35443 104 108 0.49212 104 109 0.11989 105 108 0.12108 105 109 -0.11265 105 110 0.10202 106 109 -0.22342 8 Singlet-A 5.3330 232.48 0.0170 0.000 104 107 0.10829 104 108 -0.15120 105 109 0.33991 105 110 0.34274 106 109 -0.14845 106 110 0.41360 9 Singlet-A 5.3728 230.76 0.1485 0.000 104 108 0.13013 105 109 0.59175 105 110 -0.21673 106 110 -0.23779 10 Singlet-A 5.4689 226.71 0.3534 0.000 104 107 -0.31850 104 108 0.38254 105 108 -0.11575 105 110 0.13783 106 108 -0.10206 106 109 0.30001 106 110 0.17681 106 112 -0.16729 PT52253S 2022-03-20T16:40:49.000 -101.57349 -89.09777 -19.18671 -19.18660 -19.13942 -19.13736 -19.12132 -14.42992 -14.38234 -14.36840 -14.34101 -14.33516 -14.32752 -10.34009 -10.31921 -10.30546 -10.30344 -10.28617 -10.27060 -10.25248 -10.24297 -10.24031 -10.23657 -10.21171 -10.20855 -10.20512 -10.19413 -9.48829 -8.15742 -7.25315 -7.24311 -7.24239 -6.12059 -6.11955 -6.11898 -1.14967 -1.11509 -1.10968 -1.09100 -1.07138 -1.03657 -1.03303 -0.96143 -0.95539 -0.93749 -0.91613 -0.87927 -0.86229 -0.81875 -0.78745 -0.78132 -0.76019 -0.72842 -0.71798 -0.70121 -0.67532 -0.66179 -0.64415 -0.63525 -0.61697 -0.59542 -0.58891 -0.57359 -0.54968 -0.54058 -0.53311 -0.52581 -0.51865 -0.51319 -0.50933 -0.50700 -0.49741 -0.49391 -0.49268 -0.48450 -0.47882 -0.47228 -0.46001 -0.45556 -0.45289 -0.44319 -0.43681 -0.41653 -0.40540 -0.40191 -0.38934 -0.38629 -0.38380 -0.37746 -0.37153 -0.35977 -0.35508 -0.34816 -0.34630 -0.34287 -0.33983 -0.32864 -0.32036 -0.31174 -0.31093 -0.30765 -0.30185 -0.30019 -0.26834 -0.25801 -0.24631 -0.06334 -0.05395 -0.04469 -0.03609 -0.01070 -0.00454 -0.00201 0.00227 0.01170 0.01271 0.01407 0.01892 0.02282 0.02622 0.03097 0.03517 0.03717 0.04281 0.04341 0.04584 0.04834 0.05544 0.05777 0.05976 0.06166 0.06645 0.06787 0.07303 0.07728 0.07830 0.08220 0.08658 0.08915 0.09152 0.09259 0.10017 0.10226 0.10551 0.10671 0.10807 0.11191 0.11317 0.11745 0.12078 0.12309 0.12928 0.13225 0.13491 0.13747 0.13878 0.14141 0.14512 0.14652 0.14798 0.14856 0.15198 0.15493 0.15848 0.15928 0.16164 0.16430 0.16535 0.17086 0.17810 0.18014 0.18097 0.18657 0.18741 0.19048 0.19087 0.19326 0.19662 0.19932 0.20341 0.20476 0.20915 0.21198 0.21388 0.21809 0.21858 0.21987 0.22422 0.22605 0.22803 0.23258 0.23416 0.23553 0.23990 0.24386 0.24646 0.24710 0.25038 0.25533 0.25743 0.26265 0.26370 0.26690 0.26797 0.26991 0.27186 0.27551 0.27642 0.27896 0.28278 0.28624 0.28935 0.29145 0.29371 0.29688 0.29821 0.29990 0.30214 0.30465 0.31064 0.31543 0.31935 0.32508 0.32896 0.33095 0.33543 0.33558 0.34076 0.34280 0.34703 0.34961 0.35230 0.35297 0.35429 0.35741 0.36222 0.36691 0.36924 0.37145 0.37682 0.38124 0.38289 0.38488 0.39747 0.40002 0.40526 0.40621 0.41105 0.41915 0.42216 0.42786 0.43318 0.43425 0.43664 0.43822 0.44530 0.45437 0.45582 0.45729 0.47288 0.47798 0.48720 0.49717 0.50205 0.50977 0.51225 0.51405 0.51810 0.52516 0.52641 0.53416 0.54060 0.54722 0.55449 0.56000 0.56392 0.56764 0.57037 0.57797 0.58056 0.58687 0.59371 0.59596 0.60228 0.61044 0.61521 0.62311 0.63151 0.63729 0.64399 0.65022 0.66091 0.66284 0.67049 0.67667 0.67921 0.69012 0.69364 0.69635 0.70266 0.71009 0.71631 0.71991 0.72511 0.72836 0.73400 0.73429 0.73820 0.75013 0.75305 0.75786 0.76242 0.77287 0.77514 0.78524 0.79465 0.80203 0.80738 0.81736 0.82335 0.83167 0.83869 0.84704 0.84955 0.85798 0.86147 0.87697 0.88382 0.88995 0.89557 0.89855 0.90240 0.90477 0.91245 0.91659 0.92818 0.93575 0.93763 0.94052 0.94715 0.95079 0.95816 0.96122 0.97069 0.97335 0.97994 0.98537 0.98738 0.98993 1.00059 1.00266 1.00884 1.00916 1.01336 1.02014 1.02394 1.03196 1.04376 1.04920 1.05204 1.05874 1.06838 1.07177 1.07967 1.08463 1.09102 1.09661 1.11401 1.11903 1.13297 1.13550 1.13858 1.14700 1.15402 1.16372 1.17655 1.18184 1.18699 1.19298 1.20894 1.22017 1.22632 1.23332 1.23641 1.24398 1.25584 1.25753 1.26478 1.26790 1.27407 1.28732 1.29340 1.30312 1.30848 1.31525 1.32684 1.33122 1.33877 1.34461 1.35405 1.35957 1.37614 1.39202 1.41257 1.41748 1.42563 1.43485 1.44691 1.45509 1.46892 1.49356 1.50354 1.51865 1.52074 1.52318 1.52596 1.53489 1.54008 1.54596 1.56169 1.57675 1.58529 1.59039 1.60720 1.60838 1.61229 1.62814 1.63130 1.63982 1.64957 1.65833 1.65996 1.66842 1.67030 1.68256 1.68550 1.69319 1.69887 1.70988 1.72281 1.72591 1.72969 1.74517 1.75062 1.77081 1.77827 1.78141 1.79207 1.79567 1.79994 1.81162 1.81507 1.82008 1.83817 1.86435 1.86824 1.88134 1.88804 1.89910 1.90537 1.91212 1.91746 1.92017 1.93441 1.94167 1.94868 1.97894 1.98082 1.98716 1.99392 1.99998 2.00845 2.03750 2.05110 2.05762 2.06888 2.08540 2.08858 2.10253 2.10908 2.11830 2.12074 2.13573 2.14452 2.16566 2.17743 2.18407 2.19030 2.21246 2.22172 2.23108 2.26312 2.28827 2.29025 2.29462 2.32610 2.34981 2.36144 2.38577 2.39186 2.39973 2.42008 2.42557 2.43081 2.43949 2.45579 2.46502 2.47254 2.47553 2.50084 2.50317 2.51061 2.51227 2.51824 2.52411 2.52739 2.53685 2.55229 2.56663 2.56915 2.59483 2.61530 2.65298 2.65356 2.65668 2.66729 2.68789 2.70059 2.70774 2.71115 2.72818 2.73151 2.73598 2.74324 2.74956 2.75432 2.75901 2.76204 2.78625 2.79567 2.80303 2.80853 2.82149 2.82726 2.83132 2.83159 2.83996 2.84073 2.84916 2.85523 2.85831 2.86957 2.87379 2.87747 2.89183 2.90488 2.90984 2.92547 2.94649 2.95177 2.95846 2.96373 2.97086 2.97464 2.99372 3.01271 3.03320 3.03475 3.03698 3.04991 3.05564 3.06347 3.08655 3.11387 3.12300 3.12597 3.14959 3.19143 3.21287 3.21956 3.22920 3.25504 3.29356 3.33988 3.34545 3.35864 3.37648 3.40436 3.40732 3.43071 3.45956 3.46793 3.48304 3.52833 3.54859 3.55570 3.56090 3.58778 3.61168 3.63055 3.67076 3.68076 3.69887 3.75569 3.76976 3.77835 3.80411 3.80542 3.87122 3.88256 3.89097 3.90463 3.91384 3.93797 3.94927 3.95779 3.96133 3.97070 4.01192 4.01745 4.06195 4.06557 4.07606 4.17562 4.28184 4.36578 4.37382 4.41615 4.50966 4.57700 4.68885 4.73585 4.81317 4.95854 4.98664 5.01077 5.06323 5.09393 5.09986 5.11714 5.13187 5.17069 5.19591 5.21407 5.24209 5.26214 5.32142 5.34223 5.35593 5.38815 5.76104 5.82465 5.83494 8.21822 9.84865 17.38419 17.45277 17.58588 23.62761 23.71284 23.72553 23.84396 23.88348 23.88903 23.89897 23.91414 23.91714 23.95660 23.97050 24.08755 24.11104 24.15462 25.95524 26.28206 26.80838 35.50625 35.53250 35.59007 35.67774 35.70076 35.71873 49.88667 49.93029 49.93598 49.96591 50.02323 189.33427 215.85421 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl S O O O O O N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.631782 0.230548 -0.057157 -0.119364 -0.241202 -0.174083 -0.182918 0.379914 0.084997 -0.409240 -0.400784 -0.154413 -0.271307 0.573417 -0.068078 -1.260832 -0.280650 -0.341134 -0.087510 -0.296160 0.242667 -0.157987 0.383122 0.488155 -0.593251 -0.226657 -0.248232 0.203413 0.144727 0.436151 0.144166 0.141919 0.342789 0.142082 0.164790 0.161605 0.161818 0.169116 0.165638 0.178144 -0.00000 1.6275 -3.9068 0.4843 4.2599 -142.0281 -161.1506 -180.9325 6.2013 -2.0690 0.5926 19.3423 0.2198 -19.5621 6.2013 -2.0690 0.5926 -57.4687 -20.0172 -12.3427 57.9011 -121.8207 -2.6311 26.0605 -8.4782 13.2261 -2.5097 -10161.7688 -2715.3428 -1783.3690 64.4010 55.6331 -98.5993 3.4818 42.5567 13.2522 -1909.5201 -2099.0170 -752.9036 -29.9372 -10.3371 48.8936 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ17 APULGAR 2022-03-20T00:00:00.000 0 Electronic spectrum imazosulfuron CONF187 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2104.7359961 RMSD=8.542e-09 PG=C01 [X(C14H13Cl1N6O5S1)] 0 0.5929302346 0.7155754866 -2.6377140164 0 1.482915605 1.6911882909 0.6316381991 0 2.3308658318 1.885362173 1.7963199421 0 1.0010633698 2.8182452178 -0.1524790245 0 0.9808710164 -1.0127892363 1.9033528349 0 -5.6020980791 -1.9407588965 0.319353605 0 -3.6787690059 2.1210388554 -0.9726519718 0 3.3355535104 -0.2947753016 -0.063128679 0 2.6980945509 -0.8606721458 -2.1625147964 0 0.0420707176 0.9243711811 1.0977144052 0 -1.2557367466 -0.9835993917 1.4884414787 0 -3.4261317587 -1.4689508391 0.9202719165 0 -2.4650552253 0.6129561597 0.2762954517 0 2.267224812 0.528541908 -0.4179549038 0 3.5672970597 -1.1147046112 -1.1724826219 0 1.9142683535 0.1139007901 -1.702302322 0 4.070273033 -0.4061112096 1.0900120115 0 4.6107492449 -2.0557127706 -1.1206100497 0 5.0776876999 -1.3276617361 1.1386423797 0 5.3593182123 -2.1576624956 0.0261747947 0 0.0100952006 -0.3904756899 1.5223321328 0 -2.4334584214 -0.5823208557 0.8660316675 0 -4.5573511714 -1.10631971 0.3069983864 0 -3.6042660071 0.9467695661 -0.3450169095 0 -4.7136710622 0.1091109241 -0.3603632349 0 -5.4593249584 -3.2034909896 0.9945796978 0 -2.5184561721 2.9806313606 -0.9627410084 0 3.791463993 0.2473285491 1.9000346833 0 4.781058514 -2.6740170757 -1.991350941 0 -0.8067209543 1.2608912252 0.6202045762 0 5.6526277751 -1.4138910219 2.0507195558 0 6.1647649883 -2.8791621926 0.0865851947 0 -1.2670614439 -1.9264245286 1.8530220491 0 -5.6324273527 0.3782319275 -0.8575983688 0 -6.4210846921 -3.6968843521 0.8713555 0 -5.238754375 -3.053708716 2.0528415831 0 -4.6638647741 -3.7969128148 0.5405428157 0 -2.2700756275 3.2835186358 0.055978513 0 -2.8089720641 3.848346467 -1.5500618543 0 -1.6576957447 2.4875988349 -1.4167467555 Gaussian 16 20-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H13ClN6O5S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.70499999999976 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;8;9;10;11;12;13;3;4;5;6;7;2;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5929,.7156,-2.6377;1.4829,1.6912,.6316;2.3309,1.8854,1.7963;1.0011,2.8182,-.1525;.9809,-1.0128,1.9034;-5.6021,-1.9408,.3194;-3.6788,2.121,-.9727;3.3356,-.2948,-.0631;2.6981,-.8607,-2.1625;.0421,.9244,1.0977;-1.2557,-.9836,1.4884;-3.4261,-1.469,.9203;-2.4651,.613,.2763;2.2672,.5285,-.418;3.5673,-1.1147,-1.1725;1.9143,.1139,-1.7023;4.0703,-.4061,1.09;4.6107,-2.0557,-1.1206;5.0777,-1.3277,1.1386;5.3593,-2.1577,.0262;.0101,-.3905,1.5223;-2.4335,-.5823,.866;-4.5574,-1.1063,.307;-3.6043,.9468,-.345;-4.7137,.1091,-.3604;-5.4593,-3.2035,.9946;-2.5185,2.9806,-.9627;3.7915,.2473,1.9;4.7811,-2.674,-1.9914;-.8067,1.2609,.6202;5.6526,-1.4139,2.0507;6.1648,-2.8792,.0866;-1.2671,-1.9264,1.853;-5.6324,.3782,-.8576;-6.4211,-3.6969,.8714;-5.2388,-3.0537,2.0528;-4.6639,-3.7969,.5405;-2.2701,3.2835,.056;-2.809,3.8483,-1.5501;-1.6577,2.4876,-1.4167; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point imazosulfuron CONF187 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 32 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1348 A 1186 A 1186 1740 1348 106 106 2957.7077957125 40 40 40 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0489872989 0.000000 3.525983 0.000000 4.904027 1.453687 0.000000 3.280882 1.455087 2.537018 0.000000 4.874324 3.029984 3.198941 4.347836 0.000000 7.360621 7.967809 8.930428 8.153066 6.834154 0.000000 4.795328 5.422316 6.621062 4.802042 6.309083 4.676182 0.000000 3.895033 2.803394 3.036436 3.892136 3.150734 9.095998 7.474230 0.000000 2.672468 3.974411 4.831970 4.522675 4.416251 8.730375 7.139381 2.265837 0.000000 3.781596 1.697430 2.578786 2.463617 2.298476 6.377418 4.423017 3.698771 4.568363 0.000000 4.830106 3.922858 4.603200 4.715908 2.274954 4.601497 4.644012 4.895079 5.383064 2.340368 0.000000 5.795194 5.845386 6.720260 6.255470 4.538304 2.306195 4.066327 6.932976 6.883293 4.217571 2.295430 0.000000 4.225311 4.107959 5.189446 4.130512 4.143039 4.045288 2.303754 5.881007 5.897244 2.656575 2.341098 2.381745 0.000000 2.786678 1.751723 2.597696 2.629902 3.069019 8.280538 6.180500 1.394661 2.271355 2.721258 4.281609 6.180221 4.783679 0.000000 3.787306 3.933514 4.398062 4.805628 4.020044 9.326615 7.938227 1.398805 1.341719 4.662493 5.509933 7.308431 6.439957 2.227052 0.000000 1.727120 2.849768 3.943601 3.247980 3.891196 8.050123 5.986907 2.207704 1.332656 3.464402 4.629718 6.156557 4.831395 1.395010 2.126660 0.000000 5.219773 3.362022 2.962306 4.621721 3.251767 9.823636 8.407659 1.371839 3.559274 4.242247 5.372022 7.573277 6.664169 2.529530 2.423628 3.565920 0.000000 5.111214 5.185845 5.407256 6.141871 4.838187 10.314502 9.283494 2.417704 2.484338 5.888522 6.509396 8.312698 7.690263 3.558680 1.406051 3.509501 2.810721 0.000000 6.208763 4.721535 4.277978 5.956039 4.179454 10.728697 9.645032 2.355024 4.096118 5.516409 6.352401 8.507796 7.835982 3.710416 2.769103 4.489576 1.366201 2.419155 0.000000 6.170110 5.496065 5.352662 6.617096 4.899524 10.967481 10.049476 2.752081 3.681665 6.238610 6.875725 8.857644 8.304198 4.119950 2.394970 4.473925 2.421016 1.373268 1.416263 0.000000 4.343850 2.701085 3.261975 3.752719 1.214437 5.945355 5.112765 3.685311 4.585250 1.382080 1.398311 3.651471 2.947177 3.115115 4.521086 3.778695 4.083159 5.560951 5.167788 5.828861 0.000000 4.808305 4.534509 5.445519 4.939347 3.594299 3.490629 3.498530 5.850429 5.965099 2.907240 1.391203 1.332087 1.333220 4.997906 6.359877 5.097430 6.509972 7.465822 7.552957 7.994650 2.537418 0.000000 6.206129 6.664553 7.656094 6.819773 5.764460 1.337138 3.581237 7.943144 7.668137 5.089560 3.508778 1.336886 2.708238 7.055010 8.258259 6.885353 8.691335 9.327029 9.673396 9.976197 4.780276 2.257878 0.000000 4.788149 5.233300 6.379034 4.974792 5.469782 3.573589 1.333561 7.055635 6.803668 3.921447 3.550139 2.732836 1.339874 5.886819 7.507709 5.743702 7.923897 8.780827 9.096736 9.493215 4.282385 2.274983 2.355562 0.000000 5.806388 6.471841 7.578380 6.327781 6.229838 2.335227 2.343880 8.064830 7.689116 5.040607 4.070553 2.405839 2.390704 6.993722 8.410214 6.762426 8.917775 9.602565 10.009098 10.332124 5.109608 2.679831 1.395378 1.390211 0.000000 8.073564 8.502018 9.339501 8.905822 6.863029 1.439030 5.949033 9.323586 9.055360 6.878607 4.779328 2.673579 4.903759 8.696143 9.515203 8.523388 9.932154 10.353638 10.703650 10.912131 6.173017 4.005362 2.384209 4.739243 3.655845 0.000000 4.197230 4.496186 5.685768 3.615233 6.033837 5.947495 1.444065 6.768088 6.588435 3.876852 4.828859 4.916136 2.672817 5.404838 7.338403 5.330492 7.687338 8.730135 8.982127 9.457238 4.892190 4.005779 4.740517 2.386872 3.664349 7.122021 0.000000 5.571448 3.003824 2.197102 4.313787 3.080153 9.773704 8.219945 2.087041 4.350567 3.893591 5.211413 7.483264 6.474121 2.788451 3.368345 4.064296 1.077430 3.885810 2.171332 3.428338 3.853337 6.364522 8.606558 7.760560 8.801467 9.914893 7.448592 0.000000 5.426559 6.067358 6.413878 6.916268 5.689448 10.662409 9.777474 3.386490 2.766994 6.704381 7.170032 8.791343 8.273607 4.364782 2.138976 4.009304 3.891454 1.081432 3.420164 2.161346 6.350010 8.036733 9.744023 9.280850 10.027752 10.679962 9.290641 4.965525 0.000000 3.587538 2.329747 3.408469 2.508082 3.164108 5.773796 3.394953 4.477218 4.952604 1.030392 2.448099 3.795180 1.813330 3.326147 5.290484 3.756782 5.175392 6.586295 6.449469 7.075268 2.051350 2.470655 4.446236 2.976001 4.189555 6.458915 2.897112 4.879404 7.316215 0.000000 7.219181 5.389045 4.688698 6.663491 4.691259 11.399301 10.426479 3.330106 5.175583 6.152564 6.944552 9.149034 8.552980 4.618263 3.850604 5.513135 2.107706 3.399232 1.081608 2.176697 5.758884 8.214608 10.362376 9.848977 10.751419 11.304583 9.754967 2.499257 4.322717 7.136107 0.000000 7.168632 6.565432 6.350013 7.692946 5.801444 11.806517 11.091400 3.834828 4.598973 7.278505 7.786026 9.729801 9.311535 5.201714 3.383105 5.497751 3.392601 2.133156 2.166960 1.083031 6.792267 8.933782 10.869928 10.500381 11.290257 11.664009 10.527896 4.323899 2.504905 8.125664 2.503423 0.000000 5.532309 4.705452 5.241948 5.628349 2.427028 4.598357 5.493881 5.245758 5.743068 3.226663 1.010924 2.396015 3.220203 4.865735 5.760520 5.188846 5.601846 6.588464 6.412854 6.877481 2.024753 2.035005 3.726764 4.306872 4.574013 4.465747 5.794282 5.506005 7.205404 3.448294 6.941460 7.698055 0.000000 6.483648 7.387136 8.528116 7.103102 7.300240 2.600741 2.620571 9.028223 8.522634 6.026728 5.149166 3.382403 3.372396 7.913304 9.325392 7.598422 9.927274 10.531663 11.027312 11.315047 6.171956 3.758585 2.171628 2.167813 1.078787 4.035996 4.059600 9.819949 10.910651 5.123517 11.790780 12.275009 5.631636 0.000000 8.998876 9.568804 10.421788 9.928919 7.940928 2.014801 6.690956 10.374950 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3.463641 4.614014 4.966833 2.686719 5.329316 7.411370 5.535952 7.408280 8.788487 8.742126 9.370965 4.565918 3.953175 4.956342 2.720525 4.027575 7.289278 1.091432 7.025757 9.455278 2.559449 9.424112 10.446344 5.601688 4.536598 8.162214 7.277429 7.489829 0.000000 4.750808 5.275741 6.439683 4.186970 7.065382 6.694028 2.018301 7.558546 7.271708 4.867114 5.915466 5.895514 3.731167 6.170133 8.088959 6.023144 8.508491 9.491818 9.809159 10.260489 5.945953 5.060566 5.572631 3.240953 4.361782 7.951603 1.087325 8.272621 10.017212 3.926066 10.595067 11.334282 6.877968 4.526931 8.708681 8.156171 8.140101 1.785723 0.000000 3.113863 3.833222 5.157045 2.962550 5.498892 6.179216 2.101505 5.874217 5.544366 3.414001 4.544327 4.923749 2.651887 4.498943 6.351126 4.298245 6.889632 7.747437 8.151786 8.538089 4.438809 3.903497 4.929052 2.704052 4.013993 7.256403 1.090922 6.761153 8.272243 2.525498 8.982526 9.604844 5.507049 4.534376 8.134686 7.454402 7.236237 1.782531 1.787413 0.000000 C14H13ClN6O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.70499999999976 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;8;9;10;11;12;13;3;4;5;6;7;2;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7131,1.583,2.208;-1.4836,1.3226,-1.2229;-2.2871,1.0745,-2.4086;-1.043,2.6643,-.872;-.9077,-1.6442,-1.4398;5.6166,-1.8067,.5884;3.6074,2.4057,.2971;-3.3438,-.3314,.0666;-2.7837,-.106,2.2505;-.0187,.473,-1.3397;1.3107,-1.4207,-.9876;3.4615,-1.6259,-.2127;2.4572,.5274,-.3782;-2.2977,.5878,.143;-3.6112,-.7123,1.3857;-1.9914,.6608,1.502;-4.0319,-.8587,-.9966;-4.6432,-1.6341,1.6349;-5.0282,-1.7604,-.7501;-5.3455,-2.1507,.5739;.0418,-.906,-1.2711;2.4595,-.7995,-.5083;4.5646,-1.0451,.2703;3.5682,1.0842,.1227;4.6837,.3308,.47;5.5118,-3.2293,.3985;2.4406,3.1805,-.0546;-3.7276,-.5269,-1.9755;-4.8418,-1.9092,2.6618;.8077,.9752,-.9839;-5.5663,-2.1756,-1.5915;-6.1414,-2.8649,.7455;1.3448,-2.431,-.995;5.5798,.7784,.8704;6.4725,-3.626,.72;5.3314,-3.4674,-.6512;4.7046,-3.642,1.0061;2.2294,3.0989,-1.1223;2.7001,4.2058,.1976;1.5673,2.8602,.5154; 0.2959985 0.1036363 0.0948996 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1186 RedAO= T EigKep= 1.03D-06 NBF= 1186 NBsUse= 1185 1.00D-06 EigRej= 9.03D-07 NBFU= 1185 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1311 1311 1311 1311 1311 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2104.74013606828 -2104.88451680082 -0.144380732542 -2104.87866536477 0.005851436052 -2104.88766399472 -0.008998629947 -2104.88790847271 -0.000244477994 -2104.88793440014 -0.000025927431 -2104.88794114076 -0.000006740613 -2104.88794153078 -0.000000390021 -2104.88794158068 -0.000000049898 -2104.88794158784 -0.000000007165 -2104.88794158851 -0.000000000668 -2104.88794158855 -0.000000000037 -2104.88794158887 -0.000000000326 -2104.88794159 13 2.097828371260e+03 -1.086676912073e+04 3.706393999466e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243054318 LenY= 4241235866 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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2.09720 2.10067 2.11196 2.11510 2.11885 2.12459 2.13070 2.13498 2.15056 2.15316 2.16202 2.16890 2.17476 2.17766 2.18320 2.18666 2.19950 2.20473 2.21728 2.22941 2.23478 2.24170 2.25412 2.26766 2.27480 2.27711 2.30479 2.30880 2.32082 2.32502 2.34433 2.35117 2.35936 2.37979 2.38301 2.38724 2.40024 2.41041 2.42203 2.43798 2.44439 2.45194 2.45845 2.47574 2.48510 2.49489 2.50596 2.51164 2.51898 2.52769 2.54271 2.54720 2.56085 2.56786 2.57469 2.58270 2.59658 2.60036 2.61361 2.62973 2.63178 2.64766 2.65011 2.66869 2.69242 2.69854 2.71197 2.71752 2.72541 2.73223 2.74232 2.75009 2.75785 2.77264 2.78222 2.78466 2.79049 2.80171 2.80841 2.82207 2.82698 2.83459 2.84056 2.84515 2.84926 2.86550 2.86993 2.87196 2.87922 2.88196 2.88468 2.89260 2.89665 2.90248 2.90950 2.91498 2.91834 2.92114 2.93026 2.93403 2.94353 2.94829 2.95408 2.95748 2.96154 2.96842 2.97545 2.98267 2.98834 2.99507 3.00077 3.01911 3.02026 3.02563 3.03575 3.03955 3.04593 3.05836 3.06268 3.07117 3.07475 3.08775 3.10088 3.11115 3.11645 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4.21489 4.22263 4.22721 4.23299 4.24196 4.24804 4.25793 4.26522 4.26795 4.27463 4.28128 4.28559 4.32321 4.32602 4.33202 4.33822 4.33954 4.34409 4.35417 4.35863 4.36961 4.37436 4.38410 4.38793 4.39393 4.40374 4.41276 4.41965 4.42011 4.43043 4.45579 4.46422 4.47132 4.47199 4.48160 4.48845 4.49572 4.51163 4.51722 4.52816 4.53308 4.54519 4.55081 4.56497 4.57283 4.58475 4.59768 4.62049 4.63366 4.64643 4.65735 4.65890 4.67039 4.68177 4.68816 4.69641 4.71582 4.73489 4.74956 4.76383 4.78896 4.80465 4.81030 4.82051 4.85512 4.86438 4.87978 4.88486 4.93086 4.94492 4.96485 4.97843 4.99448 5.01340 5.02687 5.03128 5.04194 5.04783 5.05410 5.07510 5.08870 5.10033 5.10187 5.10515 5.11836 5.13734 5.14737 5.14761 5.17422 5.18893 5.20227 5.21070 5.21402 5.21699 5.22239 5.24540 5.25281 5.25761 5.26433 5.26814 5.27711 5.28270 5.30906 5.31764 5.32657 5.34387 5.35132 5.37494 5.38889 5.41374 5.43093 5.44124 5.45337 5.46302 5.48321 5.50775 5.51839 5.53487 5.54653 5.56806 5.61194 5.62734 5.63557 5.65448 5.66666 5.66735 5.67577 5.68575 5.71166 5.73790 5.75815 5.76257 5.78620 5.79584 5.81284 5.84366 5.84696 5.85003 5.87944 5.89624 5.90943 5.92801 5.93275 5.94245 5.94985 5.95985 5.98488 5.98557 6.02129 6.11151 6.11867 6.16795 6.18876 6.24553 6.25639 6.31933 6.33880 6.35446 6.35891 6.38993 6.49807 6.54172 6.56233 6.57786 6.63754 6.67975 6.74261 6.85091 6.86755 6.93605 6.99655 7.06085 7.09340 7.13062 7.13175 7.14276 7.16489 7.16724 7.19474 7.24991 7.25259 7.26029 7.26560 7.28555 7.29385 7.31055 7.32604 7.33573 7.33820 7.34807 7.35407 7.37485 7.38859 7.39636 7.40461 7.41324 7.43417 7.44223 7.45207 7.47050 7.49002 7.49762 7.52362 7.52669 7.54395 7.55949 7.60396 7.62671 7.64924 7.65511 7.67812 7.76583 7.78969 7.86902 7.90489 7.91943 7.92481 7.92586 7.94396 7.95199 7.98416 7.99780 8.02289 8.04107 8.08206 8.09425 8.10520 8.13348 8.14587 8.17331 8.18715 8.27314 8.27779 8.33450 8.34860 8.37424 8.46015 8.46774 8.53466 8.56424 8.60724 8.85593 9.25136 10.13453 10.31474 10.33534 10.38574 10.43033 10.44658 10.48576 10.49553 10.55168 10.57258 10.58195 10.61285 10.65030 10.66431 10.67757 10.70551 10.72401 10.74864 10.83369 10.94290 10.98305 11.09896 11.10646 11.15712 11.20878 11.27950 11.44826 11.45495 11.50717 11.69693 11.88600 14.35462 14.37216 14.38419 14.39832 14.40600 14.42414 14.44126 14.45886 14.47359 14.47668 14.48071 14.48731 14.51147 14.51900 14.53273 14.54411 14.66312 14.69859 14.79980 14.88798 14.99758 15.02048 15.07308 15.10083 15.11144 17.86925 17.99751 18.27979 24.24972 24.28919 24.29161 24.50046 24.61199 24.82197 25.16478 25.19338 25.22440 25.22543 25.29160 25.47142 25.58077 25.73462 26.25663 27.02066 28.59515 35.96486 36.12305 36.19368 36.30465 36.35814 36.39642 50.09752 50.19191 50.25397 50.26582 50.48996 190.30398 216.16924 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl S O O O O O N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.498698 0.823348 -0.439735 -0.473855 -0.730007 -0.647705 -0.685930 -0.746900 -0.857077 -0.602682 -0.980703 -1.067865 -1.038901 1.206278 1.049334 -0.102958 0.263437 -0.507144 -0.306086 -0.153783 1.366963 1.390761 0.849567 0.928894 -0.246516 -0.102184 -0.212030 0.214913 0.157391 0.411391 0.143534 0.142642 0.248502 0.149507 0.148240 0.166307 0.165921 0.180737 0.151443 0.241649 -0.00000 1.7618 -3.6968 0.4758 4.1227 -140.8758 -160.3455 -179.5590 6.2051 -1.7822 0.6034 19.3843 -0.0854 -19.2989 6.2051 -1.7822 0.6034 -48.2036 -15.0636 -14.2722 56.4810 -116.4374 -1.5687 25.4392 -7.4299 12.8619 -2.5330 -10103.4140 -2709.8817 -1767.8722 57.1493 65.1880 -92.7126 2.7952 46.1246 11.4424 -1913.1238 -2090.9848 -750.2906 -30.5441 -8.9703 44.9818 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ17 APULGAR 2022-03-20T00:00:00.000 0 Single Point imazosulfuron CONF187 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2104.8879416 RMSD=3.608e-09 Dipole=-0.6663969,-1.433012,0.3650778 Quadrupole=14.4906839,-2.2291554,-12.2615285,-4.8264394,-0.6092491,-4.8698325 PG=C01 [X(C14H13Cl1N6O5S1)] 0 0.5929302346 0.7155754866 -2.6377140164 0 1.482915605 1.6911882909 0.6316381991 0 2.3308658318 1.885362173 1.7963199421 0 1.0010633698 2.8182452178 -0.1524790245 0 0.9808710164 -1.0127892363 1.9033528349 0 -5.6020980791 -1.9407588965 0.319353605 0 -3.6787690059 2.1210388554 -0.9726519718 0 3.3355535104 -0.2947753016 -0.063128679 0 2.6980945509 -0.8606721458 -2.1625147964 0 0.0420707176 0.9243711811 1.0977144052 0 -1.2557367466 -0.9835993917 1.4884414787 0 -3.4261317587 -1.4689508391 0.9202719165 0 -2.4650552253 0.6129561597 0.2762954517 0 2.267224812 0.528541908 -0.4179549038 0 3.5672970597 -1.1147046112 -1.1724826219 0 1.9142683535 0.1139007901 -1.702302322 0 4.070273033 -0.4061112096 1.0900120115 0 4.6107492449 -2.0557127706 -1.1206100497 0 5.0776876999 -1.3276617361 1.1386423797 0 5.3593182123 -2.1576624956 0.0261747947 0 0.0100952006 -0.3904756899 1.5223321328 0 -2.4334584214 -0.5823208557 0.8660316675 0 -4.5573511714 -1.10631971 0.3069983864 0 -3.6042660071 0.9467695661 -0.3450169095 0 -4.7136710622 0.1091109241 -0.3603632349 0 -5.4593249584 -3.2034909896 0.9945796978 0 -2.5184561721 2.9806313606 -0.9627410084 0 3.791463993 0.2473285491 1.9000346833 0 4.781058514 -2.6740170757 -1.991350941 0 -0.8067209543 1.2608912252 0.6202045762 0 5.6526277751 -1.4138910219 2.0507195558 0 6.1647649883 -2.8791621926 0.0865851947 0 -1.2670614439 -1.9264245286 1.8530220491 0 -5.6324273527 0.3782319275 -0.8575983688 0 -6.4210846921 -3.6968843521 0.8713555 0 -5.238754375 -3.053708716 2.0528415831 0 -4.6638647741 -3.7969128148 0.5405428157 0 -2.2700756275 3.2835186358 0.055978513 0 -2.8089720641 3.848346467 -1.5500618543 0 -1.6576957447 2.4875988349 -1.4167467555